GENERAL INFO

Title: 000030506
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/20820
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 22 H 19 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: -1053.45458034 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.8842 4.6974 -1.2949 5.2242

Quadrupole moment

XX YY ZZ XY XZ YZ
-120.3834 -148.8399 -143.2477 -5.0491 7.7280 1.7025

JOB |

Energies

Energy Value Units
SCF Done: -1053.45458004 Eh
Zero-point correction 0.346513 Eh
Thermal correction to Energy 0.368599 Eh
Thermal correction to Enthalpy 0.369543 Eh
Thermal correction to Gibbs Free Energy 0.292603 Eh
Sum of electronic and zero-point Energies -1053.108067 Eh
Sum of electronic and thermal Energies -1053.085981 Eh
Sum of electronic and thermal Enthalpies -1053.085037 Eh
Sum of electronic and thermal Free Energies -1053.161977 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.5080 4.8924 -1.0388 5.2238

Quadrupole moment

XX YY ZZ XY XZ YZ
-119.6592 -149.6680 -143.2858 -3.7836 6.6999 1.6755

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