GENERAL INFO

Title: 000151726
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/99234
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: -437.488399080 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.4623 -2.4362 -0.0016 2.8414

Quadrupole moment

XX YY ZZ XY XZ YZ
-36.5682 -46.8362 -57.9906 7.1832 -0.0054 -0.0004

JOB |

Energies

Energy Value Units
SCF Done: -437.488391844 Eh
Zero-point correction 0.121759 Eh
Thermal correction to Energy 0.130469 Eh
Thermal correction to Enthalpy 0.131413 Eh
Thermal correction to Gibbs Free Energy 0.089146 Eh
Sum of electronic and zero-point Energies -437.366633 Eh
Sum of electronic and thermal Energies -437.357923 Eh
Sum of electronic and thermal Enthalpies -437.356979 Eh
Sum of electronic and thermal Free Energies -437.399246 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.4243 2.4586 0.0016 2.8414

Quadrupole moment

XX YY ZZ XY XZ YZ
-36.3035 -47.0339 -57.9904 -6.9755 0.0053 -0.0005

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