GENERAL INFO

Title: 000070967
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/46635
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 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: -457.814813186 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
8.3616 -0.0002 0.0010 8.3616

Quadrupole moment

XX YY ZZ XY XZ YZ
-77.4614 -56.2700 -68.7513 0.0004 0.0011 0.6429

JOB |

Energies

Energy Value Units
SCF Done: -457.814812491 Eh
Zero-point correction 0.168826 Eh
Thermal correction to Energy 0.179488 Eh
Thermal correction to Enthalpy 0.180432 Eh
Thermal correction to Gibbs Free Energy 0.132473 Eh
Sum of electronic and zero-point Energies -457.645986 Eh
Sum of electronic and thermal Energies -457.635325 Eh
Sum of electronic and thermal Enthalpies -457.634381 Eh
Sum of electronic and thermal Free Energies -457.682340 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
8.3618 0.0003 0.0012 8.3618

Quadrupole moment

XX YY ZZ XY XZ YZ
-81.1927 -56.2367 -68.7844 -0.0021 0.0006 0.0128

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