GENERAL INFO

Title: 000134987
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/70204
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 H 12 F 1 N 3
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: -613.457083900 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7844 0.2640 -0.8464 1.1838

Quadrupole moment

XX YY ZZ XY XZ YZ
-63.1187 -77.1011 -78.1712 -1.2406 2.5890 1.1124

JOB |

Energies

Energy Value Units
SCF Done: -613.456995223 Eh
Zero-point correction 0.203256 Eh
Thermal correction to Energy 0.213545 Eh
Thermal correction to Enthalpy 0.214489 Eh
Thermal correction to Gibbs Free Energy 0.167207 Eh
Sum of electronic and zero-point Energies -613.253739 Eh
Sum of electronic and thermal Energies -613.243450 Eh
Sum of electronic and thermal Enthalpies -613.242506 Eh
Sum of electronic and thermal Free Energies -613.289788 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7725 0.0608 -0.8952 1.1840

Quadrupole moment

XX YY ZZ XY XZ YZ
-63.3957 -76.6077 -78.4977 -0.7948 2.9525 0.7019

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