GENERAL INFO

Title: 000207084
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/121794
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 22 H 24 N 1 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: 1 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -1131.46795253 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
15.8654 -2.0820 -0.8166 16.0222

Quadrupole moment

XX YY ZZ XY XZ YZ
-59.4046 -124.8082 -138.5188 -13.5108 -6.0873 8.1996

JOB |

Energies

Energy Value Units
SCF Done: -1131.46787661 Eh
Zero-point correction 0.415944 Eh
Thermal correction to Energy 0.437467 Eh
Thermal correction to Enthalpy 0.438411 Eh
Thermal correction to Gibbs Free Energy 0.364506 Eh
Sum of electronic and zero-point Energies -1131.051932 Eh
Sum of electronic and thermal Energies -1131.030409 Eh
Sum of electronic and thermal Enthalpies -1131.029465 Eh
Sum of electronic and thermal Free Energies -1131.103371 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
14.7239 0.0183 1.0659 14.7625

Quadrupole moment

XX YY ZZ XY XZ YZ
-65.0223 -127.6253 -138.1569 3.8874 8.3677 7.3215

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