GENERAL INFO

Title: 000150347
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/100005
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 18 H 13 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: -897.813325586 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5083 -2.3422 0.0146 2.3968

Quadrupole moment

XX YY ZZ XY XZ YZ
-126.8739 -99.9887 -127.7664 -22.1941 0.1115 -0.1912

JOB |

Energies

Energy Value Units
SCF Done: -897.813326749 Eh
Zero-point correction 0.260471 Eh
Thermal correction to Energy 0.276341 Eh
Thermal correction to Enthalpy 0.277285 Eh
Thermal correction to Gibbs Free Energy 0.217169 Eh
Sum of electronic and zero-point Energies -897.552856 Eh
Sum of electronic and thermal Energies -897.536986 Eh
Sum of electronic and thermal Enthalpies -897.536041 Eh
Sum of electronic and thermal Free Energies -897.596158 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4418 -2.3558 0.0081 2.3968

Quadrupole moment

XX YY ZZ XY XZ YZ
-125.5166 -101.3049 -127.7673 -22.7158 0.0118 0.0002

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