GENERAL INFO

Title: 000112557
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/88014
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 20 H 22 N 1 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: -979.011922387 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
7.8102 -1.6784 -0.6987 8.0190

Quadrupole moment

XX YY ZZ XY XZ YZ
-18.3149 -114.8210 -127.1046 1.0091 -6.6419 -13.0711

JOB |

Energies

Energy Value Units
SCF Done: -979.011942163 Eh
Zero-point correction 0.370845 Eh
Thermal correction to Energy 0.393094 Eh
Thermal correction to Enthalpy 0.394038 Eh
Thermal correction to Gibbs Free Energy 0.317635 Eh
Sum of electronic and zero-point Energies -978.641097 Eh
Sum of electronic and thermal Energies -978.618848 Eh
Sum of electronic and thermal Enthalpies -978.617904 Eh
Sum of electronic and thermal Free Energies -978.694308 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.8928 1.0182 -0.4161 6.9800

Quadrupole moment

XX YY ZZ XY XZ YZ
-21.0358 -106.9988 -135.4471 4.5014 1.3241 3.5133

Report data Creative Commons License
This HTML file Creative Commons License