GENERAL INFO

Title: 000121128
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/92753
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 22 H 29 N 2 O 2
Calculation type: Geometry optimization Minimum
Method(s): RPBEPBE
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: 1 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -1113.95750742 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-15.5600 2.4613 4.3267 16.3368

Quadrupole moment

XX YY ZZ XY XZ YZ
-89.7188 -129.2654 -144.9989 7.2691 10.4313 -7.9237

JOB |

Energies

Energy Value Units
SCF Done: -1113.95737743 Eh
Zero-point correction 0.470119 Eh
Thermal correction to Energy 0.494069 Eh
Thermal correction to Enthalpy 0.495014 Eh
Thermal correction to Gibbs Free Energy 0.412349 Eh
Sum of electronic and zero-point Energies -1113.487258 Eh
Sum of electronic and thermal Energies -1113.463308 Eh
Sum of electronic and thermal Enthalpies -1113.462364 Eh
Sum of electronic and thermal Free Energies -1113.545029 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-14.6940 -2.1474 -3.6962 15.3032

Quadrupole moment

XX YY ZZ XY XZ YZ
-98.1066 -130.3365 -142.3478 -11.0019 -12.0913 -8.5951

Report data Creative Commons License
This HTML file Creative Commons License