GENERAL INFO

Title: 000066270
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/39647
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 20 H 23 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: 0 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -979.804495885 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7781 -1.8897 0.1252 2.0474

Quadrupole moment

XX YY ZZ XY XZ YZ
-129.9388 -127.9849 -131.5555 -2.5868 -4.7205 -2.9257

JOB |

Energies

Energy Value Units
SCF Done: -979.804441509 Eh
Zero-point correction 0.384709 Eh
Thermal correction to Energy 0.404570 Eh
Thermal correction to Enthalpy 0.405515 Eh
Thermal correction to Gibbs Free Energy 0.332551 Eh
Sum of electronic and zero-point Energies -979.419733 Eh
Sum of electronic and thermal Energies -979.399871 Eh
Sum of electronic and thermal Enthalpies -979.398927 Eh
Sum of electronic and thermal Free Energies -979.471891 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.2924 1.5799 0.1504 2.0467

Quadrupole moment

XX YY ZZ XY XZ YZ
-128.5340 -127.6310 -133.2525 1.7985 4.0098 -3.4733

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