GENERAL INFO

Title: 000031813
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/19959
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: -1033.88779450 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9330 0.9621 -0.0341 1.3406

Quadrupole moment

XX YY ZZ XY XZ YZ
-132.1705 -129.8290 -144.1010 7.9577 -10.1477 4.7381

JOB |

Energies

Energy Value Units
SCF Done: -1033.88777150 Eh
Zero-point correction 0.375702 Eh
Thermal correction to Energy 0.397612 Eh
Thermal correction to Enthalpy 0.398557 Eh
Thermal correction to Gibbs Free Energy 0.324347 Eh
Sum of electronic and zero-point Energies -1033.512070 Eh
Sum of electronic and thermal Energies -1033.490159 Eh
Sum of electronic and thermal Enthalpies -1033.489215 Eh
Sum of electronic and thermal Free Energies -1033.563424 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9740 -0.8919 -0.2343 1.3413

Quadrupole moment

XX YY ZZ XY XZ YZ
-135.3162 -131.1092 -140.3072 -10.4973 9.2293 5.6751

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