GENERAL INFO

Title: 000115988
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/93662
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 H 18 N 4 O 1
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: -837.400080188 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.9791 0.5114 1.3723 2.4620

Quadrupole moment

XX YY ZZ XY XZ YZ
-86.0206 -116.2407 -113.5609 -9.8720 1.3624 -4.3750

JOB |

Energies

Energy Value Units
SCF Done: -837.400076517 Eh
Zero-point correction 0.300766 Eh
Thermal correction to Energy 0.319444 Eh
Thermal correction to Enthalpy 0.320388 Eh
Thermal correction to Gibbs Free Energy 0.252522 Eh
Sum of electronic and zero-point Energies -837.099311 Eh
Sum of electronic and thermal Energies -837.080633 Eh
Sum of electronic and thermal Enthalpies -837.079689 Eh
Sum of electronic and thermal Free Energies -837.147554 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.9658 -0.5106 1.3916 2.4620

Quadrupole moment

XX YY ZZ XY XZ YZ
-85.0100 -116.8729 -113.5756 -9.3453 -1.1852 4.1566

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