GENERAL INFO

Title: 000231469
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/140055
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C10H12N2
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: -497.086095391 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1646 -2.6915 1.0203 2.8831

Quadrupole moment

XX YY ZZ XY XZ YZ
-55.4539 -67.8317 -74.5717 5.2487 -1.4760 0.2345

JOB |

Energies

Energy Value Units
SCF Done: -497.086100608 Eh
Zero-point correction 0.198391 Eh
Thermal correction to Energy 0.209534 Eh
Thermal correction to Enthalpy 0.210479 Eh
Thermal correction to Gibbs Free Energy 0.160045 Eh
Sum of electronic and zero-point Energies -496.887710 Eh
Sum of electronic and thermal Energies -496.876566 Eh
Sum of electronic and thermal Enthalpies -496.875622 Eh
Sum of electronic and thermal Free Energies -496.926056 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1530 2.6628 1.0949 2.8832

Quadrupole moment

XX YY ZZ XY XZ YZ
-55.3952 -68.0656 -74.5148 5.0489 1.6563 -0.0085

Report data Creative Commons License
This HTML file Creative Commons License