GENERAL INFO

Title: 000031097
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/20419
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 15 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: -783.552173071 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8472 1.5790 -3.2211 3.6860

Quadrupole moment

XX YY ZZ XY XZ YZ
-99.5165 -93.0615 -107.0185 -7.7026 12.8375 1.0622

JOB |

Energies

Energy Value Units
SCF Done: -783.552157250 Eh
Zero-point correction 0.239884 Eh
Thermal correction to Energy 0.255345 Eh
Thermal correction to Enthalpy 0.256289 Eh
Thermal correction to Gibbs Free Energy 0.196933 Eh
Sum of electronic and zero-point Energies -783.312273 Eh
Sum of electronic and thermal Energies -783.296813 Eh
Sum of electronic and thermal Enthalpies -783.295868 Eh
Sum of electronic and thermal Free Energies -783.355224 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7888 -1.5621 3.2441 3.6860

Quadrupole moment

XX YY ZZ XY XZ YZ
-98.7421 -93.6942 -107.1915 7.5462 -12.4445 1.5059

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