GENERAL INFO

Title: 000175118
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/107212
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 H 10 N 1 O 2
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: 1 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -553.206883854 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7448 1.2901 1.6384 2.2144

Quadrupole moment

XX YY ZZ XY XZ YZ
-19.9844 -55.2170 -68.0608 1.7156 3.5038 -5.0074

JOB |

Energies

Energy Value Units
SCF Done: -553.206887051 Eh
Zero-point correction 0.174062 Eh
Thermal correction to Energy 0.185193 Eh
Thermal correction to Enthalpy 0.186137 Eh
Thermal correction to Gibbs Free Energy 0.135580 Eh
Sum of electronic and zero-point Energies -553.032825 Eh
Sum of electronic and thermal Energies -553.021694 Eh
Sum of electronic and thermal Enthalpies -553.020750 Eh
Sum of electronic and thermal Free Energies -553.071307 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.2003 1.6551 1.4931 2.5317

Quadrupole moment

XX YY ZZ XY XZ YZ
-19.7259 -55.9121 -67.3104 2.1671 2.2243 -5.9445

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