GENERAL INFO

Title: 000274552
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/169769
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: -648.573634091 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1603 -0.8085 1.1280 1.3971

Quadrupole moment

XX YY ZZ XY XZ YZ
-86.5302 -78.9362 -87.6963 -3.3737 -1.1144 -6.5653

JOB |

Energies

Energy Value Units
SCF Done: -648.573684198 Eh
Zero-point correction 0.229111 Eh
Thermal correction to Energy 0.243273 Eh
Thermal correction to Enthalpy 0.244217 Eh
Thermal correction to Gibbs Free Energy 0.185648 Eh
Sum of electronic and zero-point Energies -648.344573 Eh
Sum of electronic and thermal Energies -648.330411 Eh
Sum of electronic and thermal Enthalpies -648.329467 Eh
Sum of electronic and thermal Free Energies -648.388037 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4631 1.2345 -0.4618 1.3970

Quadrupole moment

XX YY ZZ XY XZ YZ
-84.7448 -77.0298 -90.8536 4.9920 3.0781 1.1909

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