GENERAL INFO

Title: 000156008
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/94715
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: -438.638261837 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.3098 -1.2346 1.9395 2.6460

Quadrupole moment

XX YY ZZ XY XZ YZ
-47.6755 -54.1079 -55.6121 5.5989 -0.9521 2.1789

JOB |

Energies

Energy Value Units
SCF Done: -438.638270808 Eh
Zero-point correction 0.145790 Eh
Thermal correction to Energy 0.153570 Eh
Thermal correction to Enthalpy 0.154514 Eh
Thermal correction to Gibbs Free Energy 0.113085 Eh
Sum of electronic and zero-point Energies -438.492481 Eh
Sum of electronic and thermal Energies -438.484701 Eh
Sum of electronic and thermal Enthalpies -438.483757 Eh
Sum of electronic and thermal Free Energies -438.525185 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.2855 -1.8970 1.3227 2.6459

Quadrupole moment

XX YY ZZ XY XZ YZ
-47.2923 -56.0955 -53.8773 5.3453 1.1084 1.8523

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