GENERAL INFO

Title: 000162226
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/100326
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 19 H 14 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: -990.936490461 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1077 0.0148 -0.0399 1.1085

Quadrupole moment

XX YY ZZ XY XZ YZ
-74.2502 -141.1210 -141.3825 17.8287 29.7181 -1.4154

JOB |

Energies

Energy Value Units
SCF Done: -990.936468262 Eh
Zero-point correction 0.275644 Eh
Thermal correction to Energy 0.296686 Eh
Thermal correction to Enthalpy 0.297630 Eh
Thermal correction to Gibbs Free Energy 0.223682 Eh
Sum of electronic and zero-point Energies -990.660824 Eh
Sum of electronic and thermal Energies -990.639782 Eh
Sum of electronic and thermal Enthalpies -990.638838 Eh
Sum of electronic and thermal Free Energies -990.712786 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.1085 -0.0017 0.0172 1.1087

Quadrupole moment

XX YY ZZ XY XZ YZ
-72.8659 -144.0560 -139.9291 -33.1283 0.0158 0.0619

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