GENERAL INFO

Title: 000212069
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/124171
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C14H13N3
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: -704.592636420 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.4971 3.1033 0.6732 3.5107

Quadrupole moment

XX YY ZZ XY XZ YZ
-79.6935 -96.0390 -94.9901 -0.1262 -7.4593 -3.7015

JOB |

Energies

Energy Value Units
SCF Done: -704.592682700 Eh
Zero-point correction 0.239153 Eh
Thermal correction to Energy 0.253144 Eh
Thermal correction to Enthalpy 0.254088 Eh
Thermal correction to Gibbs Free Energy 0.196669 Eh
Sum of electronic and zero-point Energies -704.353529 Eh
Sum of electronic and thermal Energies -704.339539 Eh
Sum of electronic and thermal Enthalpies -704.338594 Eh
Sum of electronic and thermal Free Energies -704.396013 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.2214 -3.2839 -0.2200 3.5106

Quadrupole moment

XX YY ZZ XY XZ YZ
-78.9465 -97.3505 -94.6014 -2.9640 6.1078 2.5918

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