GENERAL INFO

Title: 000056973
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/36160
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 15 N 3 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: -779.969303686 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1438 -4.7296 0.3498 4.7447

Quadrupole moment

XX YY ZZ XY XZ YZ
-94.5983 -94.3250 -105.3450 -5.0265 -2.5031 9.6452

JOB |

Energies

Energy Value Units
SCF Done: -779.969307115 Eh
Zero-point correction 0.257538 Eh
Thermal correction to Energy 0.273451 Eh
Thermal correction to Enthalpy 0.274395 Eh
Thermal correction to Gibbs Free Energy 0.211408 Eh
Sum of electronic and zero-point Energies -779.711769 Eh
Sum of electronic and thermal Energies -779.695856 Eh
Sum of electronic and thermal Enthalpies -779.694912 Eh
Sum of electronic and thermal Free Energies -779.757900 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0108 4.7442 0.0551 4.7445

Quadrupole moment

XX YY ZZ XY XZ YZ
-94.8968 -96.0749 -103.6339 4.0806 2.5513 10.5699

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