GENERAL INFO

Title: 000266589
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/165791
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C10H11NO2
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: -592.105987189 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.1686 2.6624 -0.0030 5.8140

Quadrupole moment

XX YY ZZ XY XZ YZ
-72.5908 -67.3509 -81.0670 1.6689 -0.0025 0.0136

JOB |

Energies

Energy Value Units
SCF Done: -592.105975106 Eh
Zero-point correction 0.187522 Eh
Thermal correction to Energy 0.199199 Eh
Thermal correction to Enthalpy 0.200143 Eh
Thermal correction to Gibbs Free Energy 0.150616 Eh
Sum of electronic and zero-point Energies -591.918453 Eh
Sum of electronic and thermal Energies -591.906776 Eh
Sum of electronic and thermal Enthalpies -591.905832 Eh
Sum of electronic and thermal Free Energies -591.955360 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.9898 -2.9833 0.0030 5.8136

Quadrupole moment

XX YY ZZ XY XZ YZ
-73.5000 -67.2160 -81.0668 -1.0650 0.0015 0.0144

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