GENERAL INFO

Title: 000137098
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/71266
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 20 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: -973.895187144 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.6001 0.0004 -0.0005 2.6001

Quadrupole moment

XX YY ZZ XY XZ YZ
-85.4932 -130.1885 -138.6685 0.0020 -0.0028 2.7546

JOB |

Energies

Energy Value Units
SCF Done: -973.895167478 Eh
Zero-point correction 0.271699 Eh
Thermal correction to Energy 0.289224 Eh
Thermal correction to Enthalpy 0.290168 Eh
Thermal correction to Gibbs Free Energy 0.224853 Eh
Sum of electronic and zero-point Energies -973.623468 Eh
Sum of electronic and thermal Energies -973.605943 Eh
Sum of electronic and thermal Enthalpies -973.604999 Eh
Sum of electronic and thermal Free Energies -973.670315 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.6002 -0.0006 0.0003 2.6002

Quadrupole moment

XX YY ZZ XY XZ YZ
-85.4655 -131.7167 -137.1397 -0.0032 0.0003 4.2672

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