GENERAL INFO

Title: 000231308
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/140187
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: -592.120085746 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.9059 -4.6393 1.5818 5.6982

Quadrupole moment

XX YY ZZ XY XZ YZ
-81.8286 -72.9357 -75.3841 13.7721 -3.5380 -1.7519

JOB |

Energies

Energy Value Units
SCF Done: -592.120080031 Eh
Zero-point correction 0.191074 Eh
Thermal correction to Energy 0.202418 Eh
Thermal correction to Enthalpy 0.203363 Eh
Thermal correction to Gibbs Free Energy 0.152997 Eh
Sum of electronic and zero-point Energies -591.929006 Eh
Sum of electronic and thermal Energies -591.917662 Eh
Sum of electronic and thermal Enthalpies -591.916717 Eh
Sum of electronic and thermal Free Energies -591.967083 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.8915 -4.6341 -1.6231 5.6982

Quadrupole moment

XX YY ZZ XY XZ YZ
-81.2818 -73.3152 -75.3532 -13.4847 -3.5154 1.7110

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