GENERAL INFO

Title: 000146422
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/78677
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 7 H 7 N 7
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: -653.382538246 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.7983 -0.1766 0.0005 2.8039

Quadrupole moment

XX YY ZZ XY XZ YZ
-61.8784 -68.7174 -83.2168 -6.6887 0.0022 0.0026

JOB |

Energies

Energy Value Units
SCF Done: -653.382538034 Eh
Zero-point correction 0.152196 Eh
Thermal correction to Energy 0.163526 Eh
Thermal correction to Enthalpy 0.164470 Eh
Thermal correction to Gibbs Free Energy 0.113840 Eh
Sum of electronic and zero-point Energies -653.230342 Eh
Sum of electronic and thermal Energies -653.219012 Eh
Sum of electronic and thermal Enthalpies -653.218068 Eh
Sum of electronic and thermal Free Energies -653.268698 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.7981 -0.1802 0.0005 2.8039

Quadrupole moment

XX YY ZZ XY XZ YZ
-62.3392 -68.7373 -83.2168 -6.7145 0.0025 0.0026

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