GENERAL INFO

Title: 000005654
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/2609
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 18 H 18 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: -1030.63817467 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.6350 -1.6106 1.4605 2.7204

Quadrupole moment

XX YY ZZ XY XZ YZ
-116.5325 -129.1984 -132.9929 11.7647 -9.0136 -7.4173

JOB |

Energies

Energy Value Units
SCF Done: -1030.63818727 Eh
Zero-point correction 0.322959 Eh
Thermal correction to Energy 0.344522 Eh
Thermal correction to Enthalpy 0.345466 Eh
Thermal correction to Gibbs Free Energy 0.271192 Eh
Sum of electronic and zero-point Energies -1030.315229 Eh
Sum of electronic and thermal Energies -1030.293665 Eh
Sum of electronic and thermal Enthalpies -1030.292721 Eh
Sum of electronic and thermal Free Energies -1030.366995 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.4108 -2.3256 0.0074 2.7201

Quadrupole moment

XX YY ZZ XY XZ YZ
-113.3815 -125.7702 -138.7468 13.4516 0.0097 0.0605

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