GENERAL INFO

Title: 000153397
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/98257
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 12 N 2 O 2
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: -647.413360939 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.4219 3.5071 -3.0954 4.8891

Quadrupole moment

XX YY ZZ XY XZ YZ
-84.0131 -80.4122 -79.8821 3.0781 -2.5300 4.8115

JOB |

Energies

Energy Value Units
SCF Done: -647.413349833 Eh
Zero-point correction 0.205156 Eh
Thermal correction to Energy 0.219155 Eh
Thermal correction to Enthalpy 0.220099 Eh
Thermal correction to Gibbs Free Energy 0.162651 Eh
Sum of electronic and zero-point Energies -647.208194 Eh
Sum of electronic and thermal Energies -647.194195 Eh
Sum of electronic and thermal Enthalpies -647.193251 Eh
Sum of electronic and thermal Free Energies -647.250699 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.4253 4.2419 -0.1655 4.8891

Quadrupole moment

XX YY ZZ XY XZ YZ
-80.6749 -85.5894 -75.3601 5.1281 0.1866 0.2697

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