GENERAL INFO

Title: 000265661
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/166449
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C15H12N2O2
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: -837.666879969 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.3719 -0.6598 -1.4188 4.6434

Quadrupole moment

XX YY ZZ XY XZ YZ
-87.8616 -120.1832 -103.5485 -6.1283 5.2295 -1.6840

JOB |

Energies

Energy Value Units
SCF Done: -837.666871084 Eh
Zero-point correction 0.236153 Eh
Thermal correction to Energy 0.251546 Eh
Thermal correction to Enthalpy 0.252490 Eh
Thermal correction to Gibbs Free Energy 0.191181 Eh
Sum of electronic and zero-point Energies -837.430718 Eh
Sum of electronic and thermal Energies -837.415325 Eh
Sum of electronic and thermal Enthalpies -837.414381 Eh
Sum of electronic and thermal Free Energies -837.475691 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.3320 0.3740 1.6294 4.6434

Quadrupole moment

XX YY ZZ XY XZ YZ
-88.5459 -113.1826 -109.8508 8.8171 1.1988 8.4640

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