GENERAL INFO

Title: 000052758
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/33758
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 19 H 18 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: -918.308064738 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
7.5164 2.0306 2.4720 8.1689

Quadrupole moment

XX YY ZZ XY XZ YZ
-173.3849 -121.4177 -133.8027 -4.5084 -15.0365 -0.4293

JOB |

Energies

Energy Value Units
SCF Done: -918.308019339 Eh
Zero-point correction 0.320998 Eh
Thermal correction to Energy 0.340380 Eh
Thermal correction to Enthalpy 0.341324 Eh
Thermal correction to Gibbs Free Energy 0.266194 Eh
Sum of electronic and zero-point Energies -917.987022 Eh
Sum of electronic and thermal Energies -917.967640 Eh
Sum of electronic and thermal Enthalpies -917.966696 Eh
Sum of electronic and thermal Free Energies -918.041825 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
7.5060 -1.6650 -2.7601 8.1689

Quadrupole moment

XX YY ZZ XY XZ YZ
-173.0603 -121.6564 -133.7366 2.5080 15.6298 1.3165

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