GENERAL INFO

Title: 000006702
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/3430
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 15 H 11 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: -782.435012769 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.5507 2.0512 0.0009 3.2731

Quadrupole moment

XX YY ZZ XY XZ YZ
-69.5099 -109.2853 -107.9299 0.8737 0.0053 0.0022

JOB |

Energies

Energy Value Units
SCF Done: -782.435033102 Eh
Zero-point correction 0.221160 Eh
Thermal correction to Energy 0.235114 Eh
Thermal correction to Enthalpy 0.236058 Eh
Thermal correction to Gibbs Free Energy 0.181006 Eh
Sum of electronic and zero-point Energies -782.213873 Eh
Sum of electronic and thermal Energies -782.199919 Eh
Sum of electronic and thermal Enthalpies -782.198975 Eh
Sum of electronic and thermal Free Energies -782.254027 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.6053 -1.9814 0.0009 3.2732

Quadrupole moment

XX YY ZZ XY XZ YZ
-69.9331 -109.4602 -107.9308 -0.4767 -0.0040 -0.0010

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