GENERAL INFO

Title: 000248749
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/150338
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C12H14N2
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: -574.417555164 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6690 0.0000 0.0001 0.6690

Quadrupole moment

XX YY ZZ XY XZ YZ
-62.7147 -85.7413 -85.2548 -0.0007 0.0019 -0.0002

JOB |

Energies

Energy Value Units
SCF Done: -574.417555168 Eh
Zero-point correction 0.229563 Eh
Thermal correction to Energy 0.242938 Eh
Thermal correction to Enthalpy 0.243882 Eh
Thermal correction to Gibbs Free Energy 0.190604 Eh
Sum of electronic and zero-point Energies -574.187993 Eh
Sum of electronic and thermal Energies -574.174618 Eh
Sum of electronic and thermal Enthalpies -574.173673 Eh
Sum of electronic and thermal Free Energies -574.226952 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6690 0.0000 0.0001 0.6690

Quadrupole moment

XX YY ZZ XY XZ YZ
-62.7141 -85.7413 -85.2548 0.0000 0.0019 -0.0002

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