GENERAL INFO

Title: 000255653
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/156350
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C18H13NO
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: -822.670156534 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.3662 -3.3282 -0.0006 3.5977

Quadrupole moment

XX YY ZZ XY XZ YZ
-111.7089 -97.7489 -122.4682 16.1754 0.0001 0.0081

JOB |

Energies

Energy Value Units
SCF Done: -822.670171717 Eh
Zero-point correction 0.257392 Eh
Thermal correction to Energy 0.271818 Eh
Thermal correction to Enthalpy 0.272762 Eh
Thermal correction to Gibbs Free Energy 0.215796 Eh
Sum of electronic and zero-point Energies -822.412780 Eh
Sum of electronic and thermal Energies -822.398354 Eh
Sum of electronic and thermal Enthalpies -822.397410 Eh
Sum of electronic and thermal Free Energies -822.454376 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.2726 -3.3651 0.0009 3.5977

Quadrupole moment

XX YY ZZ XY XZ YZ
-110.4381 -98.8152 -122.4677 16.0988 -0.0045 0.0006

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