GENERAL INFO

Title: 000055505
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/37049
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 18 H 13 N 1 O 1
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: -822.641620713 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.3655 3.5211 0.0122 3.7766

Quadrupole moment

XX YY ZZ XY XZ YZ
-98.3636 -106.1505 -122.6089 7.9770 -0.0945 -0.0055

JOB |

Energies

Energy Value Units
SCF Done: -822.641608860 Eh
Zero-point correction 0.256727 Eh
Thermal correction to Energy 0.271623 Eh
Thermal correction to Enthalpy 0.272567 Eh
Thermal correction to Gibbs Free Energy 0.215244 Eh
Sum of electronic and zero-point Energies -822.384882 Eh
Sum of electronic and thermal Energies -822.369986 Eh
Sum of electronic and thermal Enthalpies -822.369042 Eh
Sum of electronic and thermal Free Energies -822.426365 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.3018 3.5452 0.0007 3.7767

Quadrupole moment

XX YY ZZ XY XZ YZ
-97.9786 -106.4615 -122.6089 7.6998 0.0007 0.0044

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