GENERAL INFO

Title: 000088076
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/56757
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 15 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: -875.376841647 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
9.1495 -0.0782 -0.4341 9.1602

Quadrupole moment

XX YY ZZ XY XZ YZ
-127.5815 -104.0753 -121.2854 -1.9295 -2.2426 -2.3060

JOB |

Energies

Energy Value Units
SCF Done: -875.376815966 Eh
Zero-point correction 0.304663 Eh
Thermal correction to Energy 0.324259 Eh
Thermal correction to Enthalpy 0.325203 Eh
Thermal correction to Gibbs Free Energy 0.255814 Eh
Sum of electronic and zero-point Energies -875.072153 Eh
Sum of electronic and thermal Energies -875.052557 Eh
Sum of electronic and thermal Enthalpies -875.051613 Eh
Sum of electronic and thermal Free Energies -875.121002 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
9.1536 -0.1274 0.3129 9.1599

Quadrupole moment

XX YY ZZ XY XZ YZ
-129.4186 -103.8715 -121.6350 2.2698 2.3741 -0.7568

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