GENERAL INFO

Title: 000143382
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/77987
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 H 5 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: -516.555686837 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.8584 -0.1569 0.0001 3.8616

Quadrupole moment

XX YY ZZ XY XZ YZ
-59.0367 -62.9761 -64.1660 5.0994 0.0003 0.0003

JOB |

Energies

Energy Value Units
SCF Done: -516.555712621 Eh
Zero-point correction 0.112885 Eh
Thermal correction to Energy 0.120502 Eh
Thermal correction to Enthalpy 0.121446 Eh
Thermal correction to Gibbs Free Energy 0.080293 Eh
Sum of electronic and zero-point Energies -516.442827 Eh
Sum of electronic and thermal Energies -516.435210 Eh
Sum of electronic and thermal Enthalpies -516.434266 Eh
Sum of electronic and thermal Free Energies -516.475420 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.8490 0.3106 0.0001 3.8615

Quadrupole moment

XX YY ZZ XY XZ YZ
-59.2616 -62.5937 -64.1662 5.0594 -0.0001 -0.0003

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