GENERAL INFO

Title: 000253159
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/158514
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C10H9NO2
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: -590.882654773 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.2008 3.0022 1.7841 3.6930

Quadrupole moment

XX YY ZZ XY XZ YZ
-63.0876 -77.5998 -84.0479 3.6542 1.2812 -6.0544

JOB |

Energies

Energy Value Units
SCF Done: -590.882606495 Eh
Zero-point correction 0.164977 Eh
Thermal correction to Energy 0.176503 Eh
Thermal correction to Enthalpy 0.177447 Eh
Thermal correction to Gibbs Free Energy 0.125770 Eh
Sum of electronic and zero-point Energies -590.717629 Eh
Sum of electronic and thermal Energies -590.706104 Eh
Sum of electronic and thermal Enthalpies -590.705160 Eh
Sum of electronic and thermal Free Energies -590.756836 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9566 -3.2371 1.4997 3.6936

Quadrupole moment

XX YY ZZ XY XZ YZ
-62.7424 -87.7647 -74.3800 -1.0988 2.4926 -0.1299

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