GENERAL INFO

Title: 000016179
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/10924
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 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: -669.173348903 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1492 -0.9648 0.4432 1.0722

Quadrupole moment

XX YY ZZ XY XZ YZ
-79.3390 -89.2173 -90.1011 1.7556 3.0209 3.3535

JOB |

Energies

Energy Value Units
SCF Done: -669.173318851 Eh
Zero-point correction 0.210343 Eh
Thermal correction to Energy 0.222537 Eh
Thermal correction to Enthalpy 0.223481 Eh
Thermal correction to Gibbs Free Energy 0.169280 Eh
Sum of electronic and zero-point Energies -668.962975 Eh
Sum of electronic and thermal Energies -668.950782 Eh
Sum of electronic and thermal Enthalpies -668.949837 Eh
Sum of electronic and thermal Free Energies -669.004039 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1058 -0.8125 -0.6915 1.0722

Quadrupole moment

XX YY ZZ XY XZ YZ
-79.0317 -87.8142 -91.8386 -2.0242 2.4944 -2.4566

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