GENERAL INFO

Title: 000247532
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/149915
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C7H12N2O2
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: -533.185058555 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8758 -7.0899 1.7949 7.3658

Quadrupole moment

XX YY ZZ XY XZ YZ
-58.3553 -66.8549 -68.8614 7.0362 -2.1145 0.5011

JOB |

Energies

Energy Value Units
SCF Done: -533.185068316 Eh
Zero-point correction 0.187791 Eh
Thermal correction to Energy 0.199884 Eh
Thermal correction to Enthalpy 0.200828 Eh
Thermal correction to Gibbs Free Energy 0.149972 Eh
Sum of electronic and zero-point Energies -532.997277 Eh
Sum of electronic and thermal Energies -532.985184 Eh
Sum of electronic and thermal Enthalpies -532.984240 Eh
Sum of electronic and thermal Free Energies -533.035096 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0669 -6.9735 2.1182 7.3658

Quadrupole moment

XX YY ZZ XY XZ YZ
-57.9209 -67.9610 -68.5934 6.9001 -2.8865 0.1655

Report data Creative Commons License
This HTML file Creative Commons License