GENERAL INFO

Title: 000248883
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/150226
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C14H14N4
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: -759.831862445 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0108 0.0405 0.4111 0.4132

Quadrupole moment

XX YY ZZ XY XZ YZ
-66.9712 -100.9648 -105.8810 -13.0812 0.4650 -0.2078

JOB |

Energies

Energy Value Units
SCF Done: -759.831862733 Eh
Zero-point correction 0.248989 Eh
Thermal correction to Energy 0.265282 Eh
Thermal correction to Enthalpy 0.266226 Eh
Thermal correction to Gibbs Free Energy 0.200897 Eh
Sum of electronic and zero-point Energies -759.582874 Eh
Sum of electronic and thermal Energies -759.566581 Eh
Sum of electronic and thermal Enthalpies -759.565636 Eh
Sum of electronic and thermal Free Energies -759.630966 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0030 0.0041 -0.4132 0.4132

Quadrupole moment

XX YY ZZ XY XZ YZ
-64.7691 -103.1561 -105.9883 9.5728 0.1753 0.0481

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