GENERAL INFO

Title: 000125501
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/65967
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 15 H 11 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: -707.225120252 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8007 -0.9252 -0.6735 1.3967

Quadrupole moment

XX YY ZZ XY XZ YZ
-75.4998 -95.6152 -98.4252 -7.5466 -3.4690 -2.5186

JOB |

Energies

Energy Value Units
SCF Done: -707.225112547 Eh
Zero-point correction 0.215620 Eh
Thermal correction to Energy 0.228398 Eh
Thermal correction to Enthalpy 0.229342 Eh
Thermal correction to Gibbs Free Energy 0.174587 Eh
Sum of electronic and zero-point Energies -707.009493 Eh
Sum of electronic and thermal Energies -706.996715 Eh
Sum of electronic and thermal Enthalpies -706.995771 Eh
Sum of electronic and thermal Free Energies -707.050525 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8229 0.8275 0.7676 1.3968

Quadrupole moment

XX YY ZZ XY XZ YZ
-75.1506 -95.3409 -99.0769 6.7113 4.0680 -2.2982

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