GENERAL INFO

Title: 000125679
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/65850
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 19 H 11 N 1 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: -859.389411080 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1265 1.2176 0.0326 1.6591

Quadrupole moment

XX YY ZZ XY XZ YZ
-96.2809 -122.6421 -123.5079 14.0749 -0.4807 0.1051

JOB |

Energies

Energy Value Units
SCF Done: -859.389413566 Eh
Zero-point correction 0.241009 Eh
Thermal correction to Energy 0.254826 Eh
Thermal correction to Enthalpy 0.255770 Eh
Thermal correction to Gibbs Free Energy 0.201060 Eh
Sum of electronic and zero-point Energies -859.148405 Eh
Sum of electronic and thermal Energies -859.134588 Eh
Sum of electronic and thermal Enthalpies -859.133644 Eh
Sum of electronic and thermal Free Energies -859.188354 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1310 -1.2133 -0.0349 1.6591

Quadrupole moment

XX YY ZZ XY XZ YZ
-96.3640 -122.4461 -123.5071 -14.1197 0.4843 0.0920

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