GENERAL INFO

Title: 000237954
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/144041
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C8H14N2O2
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: -572.519219989 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.5120 -4.2952 0.0364 4.9760

Quadrupole moment

XX YY ZZ XY XZ YZ
-82.2026 -76.0847 -70.9090 3.0943 -0.0905 0.7341

JOB |

Energies

Energy Value Units
SCF Done: -572.519194438 Eh
Zero-point correction 0.217820 Eh
Thermal correction to Energy 0.230600 Eh
Thermal correction to Enthalpy 0.231545 Eh
Thermal correction to Gibbs Free Energy 0.178677 Eh
Sum of electronic and zero-point Energies -572.301374 Eh
Sum of electronic and thermal Energies -572.288594 Eh
Sum of electronic and thermal Enthalpies -572.287650 Eh
Sum of electronic and thermal Free Energies -572.340517 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.5024 -4.2937 0.2527 4.9761

Quadrupole moment

XX YY ZZ XY XZ YZ
-82.4706 -76.6852 -71.0361 2.6094 -0.4182 1.1762

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