GENERAL INFO

Title: 000026621
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/16852
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: -707.202108802 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5196 0.5013 -0.0450 0.7234

Quadrupole moment

XX YY ZZ XY XZ YZ
-77.7287 -84.1124 -105.6506 2.0518 0.1409 -1.0467

JOB |

Energies

Energy Value Units
SCF Done: -707.202111363 Eh
Zero-point correction 0.215236 Eh
Thermal correction to Energy 0.228278 Eh
Thermal correction to Enthalpy 0.229222 Eh
Thermal correction to Gibbs Free Energy 0.173538 Eh
Sum of electronic and zero-point Energies -706.986876 Eh
Sum of electronic and thermal Energies -706.973834 Eh
Sum of electronic and thermal Enthalpies -706.972889 Eh
Sum of electronic and thermal Free Energies -707.028574 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5191 0.5031 0.0269 0.7234

Quadrupole moment

XX YY ZZ XY XZ YZ
-77.7186 -84.0867 -105.7033 -2.0369 -0.0251 0.0856

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