GENERAL INFO

Title: 000154677
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/97516
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 H 7 F 1 N 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: -555.815987518 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.7325 -3.6545 0.0007 4.5631

Quadrupole moment

XX YY ZZ XY XZ YZ
-64.9295 -59.6713 -73.2832 4.8460 -0.0011 -0.0021

JOB |

Energies

Energy Value Units
SCF Done: -555.815987302 Eh
Zero-point correction 0.140668 Eh
Thermal correction to Energy 0.150147 Eh
Thermal correction to Enthalpy 0.151091 Eh
Thermal correction to Gibbs Free Energy 0.106165 Eh
Sum of electronic and zero-point Energies -555.675319 Eh
Sum of electronic and thermal Energies -555.665840 Eh
Sum of electronic and thermal Enthalpies -555.664896 Eh
Sum of electronic and thermal Free Energies -555.709822 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.8018 3.6015 0.0007 4.5630

Quadrupole moment

XX YY ZZ XY XZ YZ
-64.5719 -60.4080 -73.2833 4.8388 0.0010 0.0019

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