GENERAL INFO

Title: 000135622
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/68809
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 11 N 3
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: -627.336372490 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.3939 3.8648 -0.0140 4.1085

Quadrupole moment

XX YY ZZ XY XZ YZ
-70.4599 -76.4747 -94.1884 7.3860 -0.2930 -0.1119

JOB |

Energies

Energy Value Units
SCF Done: -627.336372693 Eh
Zero-point correction 0.205582 Eh
Thermal correction to Energy 0.217927 Eh
Thermal correction to Enthalpy 0.218871 Eh
Thermal correction to Gibbs Free Energy 0.167472 Eh
Sum of electronic and zero-point Energies -627.130791 Eh
Sum of electronic and thermal Energies -627.118446 Eh
Sum of electronic and thermal Enthalpies -627.117502 Eh
Sum of electronic and thermal Free Energies -627.168901 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.4773 3.8337 -0.0071 4.1085

Quadrupole moment

XX YY ZZ XY XZ YZ
-70.4127 -77.1505 -94.1918 6.8255 -0.0238 -0.0034

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