GENERAL INFO

Title: 000240106
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/152730
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C9H14N2O2
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: -610.574167405 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.2267 -4.0319 -0.9804 5.2563

Quadrupole moment

XX YY ZZ XY XZ YZ
-87.3402 -79.3962 -78.1140 -1.3242 2.6210 2.5450

JOB |

Energies

Energy Value Units
SCF Done: -610.574118237 Eh
Zero-point correction 0.222998 Eh
Thermal correction to Energy 0.236518 Eh
Thermal correction to Enthalpy 0.237462 Eh
Thermal correction to Gibbs Free Energy 0.182818 Eh
Sum of electronic and zero-point Energies -610.351121 Eh
Sum of electronic and thermal Energies -610.337600 Eh
Sum of electronic and thermal Enthalpies -610.336656 Eh
Sum of electronic and thermal Free Energies -610.391300 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.3679 3.8266 -1.2820 5.2563

Quadrupole moment

XX YY ZZ XY XZ YZ
-87.5215 -80.0451 -77.8800 -1.4438 -2.6494 -2.5382

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