GENERAL INFO

Title: 000026808
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/18894
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 7 H 10 N 2
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: -381.727346471 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3303 -0.5518 0.0004 0.6431

Quadrupole moment

XX YY ZZ XY XZ YZ
-44.5646 -59.2089 -54.6379 4.3402 0.0008 0.0000

JOB |

Energies

Energy Value Units
SCF Done: -381.727352708 Eh
Zero-point correction 0.155669 Eh
Thermal correction to Energy 0.164375 Eh
Thermal correction to Enthalpy 0.165319 Eh
Thermal correction to Gibbs Free Energy 0.122112 Eh
Sum of electronic and zero-point Energies -381.571684 Eh
Sum of electronic and thermal Energies -381.562978 Eh
Sum of electronic and thermal Enthalpies -381.562033 Eh
Sum of electronic and thermal Free Energies -381.605241 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3352 0.5488 0.0004 0.6431

Quadrupole moment

XX YY ZZ XY XZ YZ
-44.5106 -59.3226 -54.6380 4.1785 -0.0008 -0.0001

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