GENERAL INFO

Title: 000153420
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/98244
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 11 H 14 N 2 O 3
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: -761.820970897 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.6113 -1.2534 0.0491 3.8230

Quadrupole moment

XX YY ZZ XY XZ YZ
-83.6048 -87.1471 -96.8758 -19.6163 2.3619 -0.9490

JOB |

Energies

Energy Value Units
SCF Done: -761.820958510 Eh
Zero-point correction 0.237753 Eh
Thermal correction to Energy 0.254469 Eh
Thermal correction to Enthalpy 0.255413 Eh
Thermal correction to Gibbs Free Energy 0.191891 Eh
Sum of electronic and zero-point Energies -761.583205 Eh
Sum of electronic and thermal Energies -761.566490 Eh
Sum of electronic and thermal Enthalpies -761.565546 Eh
Sum of electronic and thermal Free Energies -761.629068 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.6278 1.2060 0.0226 3.8231

Quadrupole moment

XX YY ZZ XY XZ YZ
-83.6791 -87.3736 -96.9479 19.8822 0.0243 -0.0639

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