GENERAL INFO

Title: 000069451
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/41748
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: -437.487720489 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.4238 -0.3130 0.1921 3.4435

Quadrupole moment

XX YY ZZ XY XZ YZ
-51.2535 -43.4028 -54.4962 1.4980 0.1399 0.0727

JOB |

Energies

Energy Value Units
SCF Done: -437.487733724 Eh
Zero-point correction 0.122505 Eh
Thermal correction to Energy 0.130691 Eh
Thermal correction to Enthalpy 0.131636 Eh
Thermal correction to Gibbs Free Energy 0.090151 Eh
Sum of electronic and zero-point Energies -437.365229 Eh
Sum of electronic and thermal Energies -437.357042 Eh
Sum of electronic and thermal Enthalpies -437.356098 Eh
Sum of electronic and thermal Free Energies -437.397583 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.3843 -0.6354 -0.0023 3.4434

Quadrupole moment

XX YY ZZ XY XZ YZ
-50.6616 -43.8606 -54.5016 2.4698 -0.0262 -0.0083

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