GENERAL INFO

Title: 000010510
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/7552
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 20 H 22 N 2 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: 0 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -1033.87956290 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.1176 1.2526 1.7312 2.4115

Quadrupole moment

XX YY ZZ XY XZ YZ
-131.7019 -142.7432 -139.4644 -4.9963 8.8400 -3.6368

JOB |

Energies

Energy Value Units
SCF Done: -1033.87955794 Eh
Zero-point correction 0.379505 Eh
Thermal correction to Energy 0.398760 Eh
Thermal correction to Enthalpy 0.399704 Eh
Thermal correction to Gibbs Free Energy 0.333788 Eh
Sum of electronic and zero-point Energies -1033.500053 Eh
Sum of electronic and thermal Energies -1033.480798 Eh
Sum of electronic and thermal Enthalpies -1033.479854 Eh
Sum of electronic and thermal Free Energies -1033.545770 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.1683 -1.2440 -1.7041 2.4117

Quadrupole moment

XX YY ZZ XY XZ YZ
-131.6243 -142.6337 -139.5660 5.1581 -8.8426 -3.8303

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