GENERAL INFO

Title: 000137485
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/70978
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 13 N 1 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: -668.469756406 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.8597 -0.3167 0.0869 2.8785

Quadrupole moment

XX YY ZZ XY XZ YZ
-93.7341 -75.8211 -82.7158 -12.6404 -0.9495 -0.1423

JOB |

Energies

Energy Value Units
SCF Done: -668.469797202 Eh
Zero-point correction 0.214305 Eh
Thermal correction to Energy 0.229504 Eh
Thermal correction to Enthalpy 0.230448 Eh
Thermal correction to Gibbs Free Energy 0.171231 Eh
Sum of electronic and zero-point Energies -668.255492 Eh
Sum of electronic and thermal Energies -668.240294 Eh
Sum of electronic and thermal Enthalpies -668.239349 Eh
Sum of electronic and thermal Free Energies -668.298566 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.8753 -0.1458 0.0075 2.8790

Quadrupole moment

XX YY ZZ XY XZ YZ
-92.8069 -77.3782 -82.6759 13.5986 0.0378 0.0062

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