GENERAL INFO

Title: 000251461
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/155002
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C10H14N2O2
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: -648.637141330 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.5485 3.2735 1.0828 5.7076

Quadrupole moment

XX YY ZZ XY XZ YZ
-91.2881 -88.7844 -82.8455 -4.5784 1.7111 3.5439

JOB |

Energies

Energy Value Units
SCF Done: -648.637158665 Eh
Zero-point correction 0.233511 Eh
Thermal correction to Energy 0.245643 Eh
Thermal correction to Enthalpy 0.246587 Eh
Thermal correction to Gibbs Free Energy 0.195605 Eh
Sum of electronic and zero-point Energies -648.403648 Eh
Sum of electronic and thermal Energies -648.391515 Eh
Sum of electronic and thermal Enthalpies -648.390571 Eh
Sum of electronic and thermal Free Energies -648.441554 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.5879 -3.2300 1.0470 5.7077

Quadrupole moment

XX YY ZZ XY XZ YZ
-91.9577 -88.9406 -82.8080 -4.3029 -1.6466 -3.5840

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