GENERAL INFO

Title: 000253730
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/158115
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: -533.265891411 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.5425 3.6086 0.0610 5.0572

Quadrupole moment

XX YY ZZ XY XZ YZ
-76.5709 -69.4103 -64.4928 -4.8259 0.1904 -0.5226

JOB |

Energies

Energy Value Units
SCF Done: -533.265897253 Eh
Zero-point correction 0.190517 Eh
Thermal correction to Energy 0.201688 Eh
Thermal correction to Enthalpy 0.202633 Eh
Thermal correction to Gibbs Free Energy 0.153421 Eh
Sum of electronic and zero-point Energies -533.075380 Eh
Sum of electronic and thermal Energies -533.064209 Eh
Sum of electronic and thermal Enthalpies -533.063265 Eh
Sum of electronic and thermal Free Energies -533.112476 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.6193 -3.5023 0.4591 5.0573

Quadrupole moment

XX YY ZZ XY XZ YZ
-77.0004 -69.7191 -64.7158 -4.4789 0.3939 1.2407

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