GENERAL INFO

Title: 000084444
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/54861
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: -438.661182359 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.3482 -2.8395 -0.0245 6.0553

Quadrupole moment

XX YY ZZ XY XZ YZ
-66.5095 -55.6983 -51.0459 -7.3902 -0.1043 0.0343

JOB |

Energies

Energy Value Units
SCF Done: -438.661183909 Eh
Zero-point correction 0.141703 Eh
Thermal correction to Energy 0.152279 Eh
Thermal correction to Enthalpy 0.153223 Eh
Thermal correction to Gibbs Free Energy 0.103481 Eh
Sum of electronic and zero-point Energies -438.519481 Eh
Sum of electronic and thermal Energies -438.508905 Eh
Sum of electronic and thermal Enthalpies -438.507961 Eh
Sum of electronic and thermal Free Energies -438.557703 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.3073 -2.9151 0.0291 6.0553

Quadrupole moment

XX YY ZZ XY XZ YZ
-68.6905 -55.9544 -51.0460 8.2378 -0.1264 -0.0239

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