GENERAL INFO

Title: 000249706
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/153132
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C22H31NO2
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: 0 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -1060.65861365 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1412 2.1308 -0.1685 2.1421

Quadrupole moment

XX YY ZZ XY XZ YZ
-165.8735 -153.0811 -149.3820 -26.4832 -15.5643 -0.4012

JOB |

Energies

Energy Value Units
SCF Done: -1060.65861410 Eh
Zero-point correction 0.485732 Eh
Thermal correction to Energy 0.508643 Eh
Thermal correction to Enthalpy 0.509587 Eh
Thermal correction to Gibbs Free Energy 0.434773 Eh
Sum of electronic and zero-point Energies -1060.172883 Eh
Sum of electronic and thermal Energies -1060.149971 Eh
Sum of electronic and thermal Enthalpies -1060.149027 Eh
Sum of electronic and thermal Free Energies -1060.223841 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1676 2.1321 -0.1184 2.1419

Quadrupole moment

XX YY ZZ XY XZ YZ
-164.5817 -153.6405 -149.9503 -26.4780 -16.4473 -1.2527

Report data Creative Commons License
This HTML file Creative Commons License