GENERAL INFO

Title: 000121531
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/92445
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 H 12 F 1 N 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: -504.106484266 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0298 2.8725 0.0579 2.8732

Quadrupole moment

XX YY ZZ XY XZ YZ
-56.2007 -66.0633 -65.9010 -4.5439 1.6225 -2.7314

JOB |

Energies

Energy Value Units
SCF Done: -504.106473956 Eh
Zero-point correction 0.190107 Eh
Thermal correction to Energy 0.201118 Eh
Thermal correction to Enthalpy 0.202062 Eh
Thermal correction to Gibbs Free Energy 0.153057 Eh
Sum of electronic and zero-point Energies -503.916367 Eh
Sum of electronic and thermal Energies -503.905356 Eh
Sum of electronic and thermal Enthalpies -503.904412 Eh
Sum of electronic and thermal Free Energies -503.953417 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1058 -2.6967 0.9855 2.8731

Quadrupole moment

XX YY ZZ XY XZ YZ
-56.4009 -64.1654 -67.7104 -4.6106 -0.0147 2.3067

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