GENERAL INFO

Title: 000189144
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/117280
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 19 H 18 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: -993.505677265 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.9444 1.2839 -1.4666 5.3147

Quadrupole moment

XX YY ZZ XY XZ YZ
-120.0509 -135.9741 -140.6320 -11.2288 7.3437 -2.4514

JOB |

Energies

Energy Value Units
SCF Done: -993.505651666 Eh
Zero-point correction 0.325650 Eh
Thermal correction to Energy 0.345734 Eh
Thermal correction to Enthalpy 0.346678 Eh
Thermal correction to Gibbs Free Energy 0.276609 Eh
Sum of electronic and zero-point Energies -993.180002 Eh
Sum of electronic and thermal Energies -993.159918 Eh
Sum of electronic and thermal Enthalpies -993.158974 Eh
Sum of electronic and thermal Free Energies -993.229043 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.8675 -1.5488 1.4674 5.3146

Quadrupole moment

XX YY ZZ XY XZ YZ
-117.4220 -136.9079 -140.9771 10.7585 -6.6459 -1.7825

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