GENERAL INFO

Title: 000239180
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/144925
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: -648.603764370 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.3503 -4.0184 -0.2137 4.2446

Quadrupole moment

XX YY ZZ XY XZ YZ
-58.5091 -83.8961 -84.9830 0.1199 0.6452 -0.1205

JOB |

Energies

Energy Value Units
SCF Done: -648.603733785 Eh
Zero-point correction 0.226772 Eh
Thermal correction to Energy 0.241668 Eh
Thermal correction to Enthalpy 0.242612 Eh
Thermal correction to Gibbs Free Energy 0.181627 Eh
Sum of electronic and zero-point Energies -648.376961 Eh
Sum of electronic and thermal Energies -648.362066 Eh
Sum of electronic and thermal Enthalpies -648.361122 Eh
Sum of electronic and thermal Free Energies -648.422106 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.4011 -3.9556 0.6374 4.2445

Quadrupole moment

XX YY ZZ XY XZ YZ
-58.1836 -84.1693 -85.1560 -0.1316 -0.3220 0.5211

Report data Creative Commons License
This HTML file Creative Commons License