GENERAL INFO

Title: 000259360
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/160260
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C7H7N
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: -325.216902207 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.5651 -1.2853 -0.0002 2.0252

Quadrupole moment

XX YY ZZ XY XZ YZ
-42.4518 -39.8732 -51.5032 0.9203 0.0004 0.0002

JOB |

Energies

Energy Value Units
SCF Done: -325.216908053 Eh
Zero-point correction 0.120600 Eh
Thermal correction to Energy 0.126465 Eh
Thermal correction to Enthalpy 0.127409 Eh
Thermal correction to Gibbs Free Energy 0.090909 Eh
Sum of electronic and zero-point Energies -325.096308 Eh
Sum of electronic and thermal Energies -325.090443 Eh
Sum of electronic and thermal Enthalpies -325.089499 Eh
Sum of electronic and thermal Free Energies -325.125999 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.5984 -1.2436 0.0002 2.0252

Quadrupole moment

XX YY ZZ XY XZ YZ
-42.4652 -40.0102 -51.5032 -0.9064 0.0002 0.0000

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