GENERAL INFO

Title: 000078396
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/53157
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: -668.458042365 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.7626 3.1561 -0.1613 3.6185

Quadrupole moment

XX YY ZZ XY XZ YZ
-69.6940 -77.2128 -85.7436 -14.9837 1.3450 -0.5657

JOB |

Energies

Energy Value Units
SCF Done: -668.458048371 Eh
Zero-point correction 0.215235 Eh
Thermal correction to Energy 0.229835 Eh
Thermal correction to Enthalpy 0.230779 Eh
Thermal correction to Gibbs Free Energy 0.173024 Eh
Sum of electronic and zero-point Energies -668.242813 Eh
Sum of electronic and thermal Energies -668.228214 Eh
Sum of electronic and thermal Enthalpies -668.227270 Eh
Sum of electronic and thermal Free Energies -668.285024 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.7188 3.1842 0.0171 3.6185

Quadrupole moment

XX YY ZZ XY XZ YZ
-69.1206 -77.2738 -85.7906 14.7039 -0.0021 0.0356

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