GENERAL INFO

Title: 000065584
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/38422
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 H 9 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: 0 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -552.852564755 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.4551 -0.0004 -0.5660 2.5195

Quadrupole moment

XX YY ZZ XY XZ YZ
-68.0678 -84.3183 -66.0281 -0.0022 -2.0985 0.0043

JOB |

Energies

Energy Value Units
SCF Done: -552.852564521 Eh
Zero-point correction 0.164960 Eh
Thermal correction to Energy 0.173662 Eh
Thermal correction to Enthalpy 0.174607 Eh
Thermal correction to Gibbs Free Energy 0.131037 Eh
Sum of electronic and zero-point Energies -552.687604 Eh
Sum of electronic and thermal Energies -552.678902 Eh
Sum of electronic and thermal Enthalpies -552.677958 Eh
Sum of electronic and thermal Free Energies -552.721528 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.4628 0.0000 -0.5315 2.5195

Quadrupole moment

XX YY ZZ XY XZ YZ
-67.9330 -84.3183 -66.0675 0.0000 -2.1808 0.0001

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