GENERAL INFO

Title: 000142776
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/76108
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 6 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: -438.640453284 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.3677 1.9452 -0.4086 3.0914

Quadrupole moment

XX YY ZZ XY XZ YZ
-54.8530 -48.9079 -54.7957 -7.3105 -1.1487 1.0683

JOB |

Energies

Energy Value Units
SCF Done: -438.640454340 Eh
Zero-point correction 0.143216 Eh
Thermal correction to Energy 0.152495 Eh
Thermal correction to Enthalpy 0.153439 Eh
Thermal correction to Gibbs Free Energy 0.108502 Eh
Sum of electronic and zero-point Energies -438.497238 Eh
Sum of electronic and thermal Energies -438.487960 Eh
Sum of electronic and thermal Enthalpies -438.487015 Eh
Sum of electronic and thermal Free Energies -438.531953 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.3261 -2.0039 -0.3606 3.0913

Quadrupole moment

XX YY ZZ XY XZ YZ
-54.6027 -49.3919 -54.7976 -7.5647 1.2575 -0.9940

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