GENERAL INFO

Title: 000012124
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/6631
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 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: -514.814623787 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.4351 -2.4251 -0.0109 2.8180

Quadrupole moment

XX YY ZZ XY XZ YZ
-52.4952 -62.4579 -68.2128 15.3376 0.0150 -0.0105

JOB |

Energies

Energy Value Units
SCF Done: -514.814625649 Eh
Zero-point correction 0.155608 Eh
Thermal correction to Energy 0.165245 Eh
Thermal correction to Enthalpy 0.166189 Eh
Thermal correction to Gibbs Free Energy 0.120372 Eh
Sum of electronic and zero-point Energies -514.659018 Eh
Sum of electronic and thermal Energies -514.649381 Eh
Sum of electronic and thermal Enthalpies -514.648437 Eh
Sum of electronic and thermal Free Energies -514.694253 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.3780 -2.4580 0.0111 2.8179

Quadrupole moment

XX YY ZZ XY XZ YZ
-51.6201 -63.3229 -68.2131 -14.9851 0.0212 0.0041

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