GENERAL INFO

Title: 000036899
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/23588
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 22 H 21 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: 1 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -1034.07616412 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-8.7649 -3.5491 -1.2480 9.5382

Quadrupole moment

XX YY ZZ XY XZ YZ
-77.7280 -111.4834 -120.4934 10.9942 -5.8388 -15.0727

JOB |

Energies

Energy Value Units
SCF Done: -1034.07617746 Eh
Zero-point correction 0.376674 Eh
Thermal correction to Energy 0.397464 Eh
Thermal correction to Enthalpy 0.398408 Eh
Thermal correction to Gibbs Free Energy 0.323318 Eh
Sum of electronic and zero-point Energies -1033.699504 Eh
Sum of electronic and thermal Energies -1033.678713 Eh
Sum of electronic and thermal Enthalpies -1033.677769 Eh
Sum of electronic and thermal Free Energies -1033.752859 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-9.2737 -1.3608 -1.1053 9.4379

Quadrupole moment

XX YY ZZ XY XZ YZ
-75.5841 -109.2563 -125.2644 4.6441 -9.8545 -11.3899

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