GENERAL INFO

Title: 000262484
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/168377
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C7H10N2
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: -381.747647809 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7491 1.2821 0.0099 1.4849

Quadrupole moment

XX YY ZZ XY XZ YZ
-39.8930 -51.6645 -57.8054 1.2776 0.3493 0.0695

JOB |

Energies

Energy Value Units
SCF Done: -381.747643697 Eh
Zero-point correction 0.157328 Eh
Thermal correction to Energy 0.166674 Eh
Thermal correction to Enthalpy 0.167619 Eh
Thermal correction to Gibbs Free Energy 0.123401 Eh
Sum of electronic and zero-point Energies -381.590316 Eh
Sum of electronic and thermal Energies -381.580969 Eh
Sum of electronic and thermal Enthalpies -381.580025 Eh
Sum of electronic and thermal Free Energies -381.624242 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7438 -1.2851 -0.0049 1.4849

Quadrupole moment

XX YY ZZ XY XZ YZ
-39.8407 -51.6112 -57.8120 1.3881 0.0127 -0.0054

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