GENERAL INFO

Title: 000088669
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/56333
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 16 H 20 N 4 O 2
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: -989.810218942 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.4755 1.1812 0.5557 1.9701

Quadrupole moment

XX YY ZZ XY XZ YZ
-68.7565 -114.7747 -144.8793 -11.5550 1.5642 8.4106

JOB |

Energies

Energy Value Units
SCF Done: -989.810186230 Eh
Zero-point correction 0.339496 Eh
Thermal correction to Energy 0.361204 Eh
Thermal correction to Enthalpy 0.362148 Eh
Thermal correction to Gibbs Free Energy 0.286272 Eh
Sum of electronic and zero-point Energies -989.470690 Eh
Sum of electronic and thermal Energies -989.448982 Eh
Sum of electronic and thermal Enthalpies -989.448038 Eh
Sum of electronic and thermal Free Energies -989.523914 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.4658 0.9721 0.8877 1.9702

Quadrupole moment

XX YY ZZ XY XZ YZ
-67.9254 -122.8813 -137.0702 -10.5079 -2.3751 15.6453

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