GENERAL INFO

Title: 000081453
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/49941
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 6 H 7 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: -437.498058792 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.7435 -0.7384 0.0001 1.8934

Quadrupole moment

XX YY ZZ XY XZ YZ
-46.0615 -48.7224 -54.9930 6.3978 0.0005 -0.0003

JOB |

Energies

Energy Value Units
SCF Done: -437.498044881 Eh
Zero-point correction 0.122428 Eh
Thermal correction to Energy 0.130791 Eh
Thermal correction to Enthalpy 0.131736 Eh
Thermal correction to Gibbs Free Energy 0.089039 Eh
Sum of electronic and zero-point Energies -437.375617 Eh
Sum of electronic and thermal Energies -437.367253 Eh
Sum of electronic and thermal Enthalpies -437.366309 Eh
Sum of electronic and thermal Free Energies -437.409006 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.7999 0.5876 -0.0002 1.8934

Quadrupole moment

XX YY ZZ XY XZ YZ
-44.7902 -49.8399 -54.9927 -6.0318 -0.0002 -0.0005

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