GENERAL INFO

Title: 000102489
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/82002
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 12 N 2 O 1
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: -572.251579441 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0604 -4.6762 -0.3964 4.8113

Quadrupole moment

XX YY ZZ XY XZ YZ
-70.7269 -76.9305 -77.1534 7.1299 2.0099 1.4684

JOB |

Energies

Energy Value Units
SCF Done: -572.251571090 Eh
Zero-point correction 0.204212 Eh
Thermal correction to Energy 0.215645 Eh
Thermal correction to Enthalpy 0.216589 Eh
Thermal correction to Gibbs Free Energy 0.166656 Eh
Sum of electronic and zero-point Energies -572.047359 Eh
Sum of electronic and thermal Energies -572.035926 Eh
Sum of electronic and thermal Enthalpies -572.034982 Eh
Sum of electronic and thermal Free Energies -572.084915 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.2659 -4.6402 -0.1274 4.8115

Quadrupole moment

XX YY ZZ XY XZ YZ
-70.3778 -77.6262 -77.3128 6.4030 1.6850 1.5142

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