GENERAL INFO

Title: 000017561
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/11644
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 15 H 12 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: -837.651591206 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0049 -3.2791 0.0008 3.2791

Quadrupole moment

XX YY ZZ XY XZ YZ
-115.1197 -106.2969 -104.3023 0.0156 -0.3207 0.0005

JOB |

Energies

Energy Value Units
SCF Done: -837.651575597 Eh
Zero-point correction 0.235272 Eh
Thermal correction to Energy 0.250606 Eh
Thermal correction to Enthalpy 0.251550 Eh
Thermal correction to Gibbs Free Energy 0.191638 Eh
Sum of electronic and zero-point Energies -837.416304 Eh
Sum of electronic and thermal Energies -837.400969 Eh
Sum of electronic and thermal Enthalpies -837.400025 Eh
Sum of electronic and thermal Free Energies -837.459937 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0006 -3.2791 0.0001 3.2791

Quadrupole moment

XX YY ZZ XY XZ YZ
-115.1260 -106.1200 -104.2965 -0.0036 -0.1967 0.0011

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