GENERAL INFO

Title: 000075390
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/49209
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 21 H 22 N 2 O 1
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: -996.818517360 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-9.5648 -2.4004 1.0163 9.9136

Quadrupole moment

XX YY ZZ XY XZ YZ
-123.3418 -147.1021 -140.2068 -20.0514 8.4236 -2.0237

JOB |

Energies

Energy Value Units
SCF Done: -996.818463220 Eh
Zero-point correction 0.375976 Eh
Thermal correction to Energy 0.398292 Eh
Thermal correction to Enthalpy 0.399236 Eh
Thermal correction to Gibbs Free Energy 0.323512 Eh
Sum of electronic and zero-point Energies -996.442488 Eh
Sum of electronic and thermal Energies -996.420171 Eh
Sum of electronic and thermal Enthalpies -996.419227 Eh
Sum of electronic and thermal Free Energies -996.494951 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-9.6536 -2.1212 -0.7599 9.9130

Quadrupole moment

XX YY ZZ XY XZ YZ
-127.4889 -140.4736 -144.5603 -21.0692 -4.1917 -3.9613

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