GENERAL INFO

Title: 000007521
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/4335
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 7 H 7 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: -325.220985918 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.3773 -1.6448 0.0011 2.1453

Quadrupole moment

XX YY ZZ XY XZ YZ
-38.9109 -42.8391 -51.5708 -1.9117 0.0052 -0.0296

JOB |

Energies

Energy Value Units
SCF Done: -325.220983396 Eh
Zero-point correction 0.119212 Eh
Thermal correction to Energy 0.125848 Eh
Thermal correction to Enthalpy 0.126792 Eh
Thermal correction to Gibbs Free Energy 0.088398 Eh
Sum of electronic and zero-point Energies -325.101772 Eh
Sum of electronic and thermal Energies -325.095136 Eh
Sum of electronic and thermal Enthalpies -325.094192 Eh
Sum of electronic and thermal Free Energies -325.132585 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.3696 1.6512 0.0027 2.1453

Quadrupole moment

XX YY ZZ XY XZ YZ
-38.7993 -42.8697 -51.5708 1.8420 -0.0014 -0.0133

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