GENERAL INFO

Title: 000029606
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/22343
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 21 H 26 N 2 O 3
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: -1149.50527621 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0014 2.3834 0.5222 2.6374

Quadrupole moment

XX YY ZZ XY XZ YZ
-119.6089 -152.1312 -150.5214 9.1581 2.9232 -1.1559

JOB |

Energies

Energy Value Units
SCF Done: -1149.50526848 Eh
Zero-point correction 0.432349 Eh
Thermal correction to Energy 0.456977 Eh
Thermal correction to Enthalpy 0.457921 Eh
Thermal correction to Gibbs Free Energy 0.371258 Eh
Sum of electronic and zero-point Energies -1149.072919 Eh
Sum of electronic and thermal Energies -1149.048291 Eh
Sum of electronic and thermal Enthalpies -1149.047347 Eh
Sum of electronic and thermal Free Energies -1149.134010 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9795 -2.4097 0.4357 2.6374

Quadrupole moment

XX YY ZZ XY XZ YZ
-118.8660 -152.3029 -150.4543 8.2611 -2.3460 1.1397

Report data Creative Commons License
This HTML file Creative Commons License