GENERAL INFO

Title: 000278359
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/177026
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C7H9NO2
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: -476.724341478 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.6546 -3.9720 -3.0125 6.1813

Quadrupole moment

XX YY ZZ XY XZ YZ
-60.0046 -67.7468 -61.7763 -1.6002 6.7682 4.8922

JOB |

Energies

Energy Value Units
SCF Done: -476.724327647 Eh
Zero-point correction 0.148310 Eh
Thermal correction to Energy 0.158328 Eh
Thermal correction to Enthalpy 0.159272 Eh
Thermal correction to Gibbs Free Energy 0.113239 Eh
Sum of electronic and zero-point Energies -476.576018 Eh
Sum of electronic and thermal Energies -476.566000 Eh
Sum of electronic and thermal Enthalpies -476.565056 Eh
Sum of electronic and thermal Free Energies -476.611089 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.6908 -2.2739 3.3217 6.1812

Quadrupole moment

XX YY ZZ XY XZ YZ
-66.0372 -69.6335 -55.5866 4.4974 3.7546 2.3120

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