GENERAL INFO

Title: 000076238
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/47432
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 H 13 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: -555.213770780 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.2453 -1.1172 -1.1109 2.7429

Quadrupole moment

XX YY ZZ XY XZ YZ
-54.4294 -59.6781 -76.6357 4.9958 -7.1517 -1.9986

JOB |

Energies

Energy Value Units
SCF Done: -555.213797179 Eh
Zero-point correction 0.206582 Eh
Thermal correction to Energy 0.218942 Eh
Thermal correction to Enthalpy 0.219886 Eh
Thermal correction to Gibbs Free Energy 0.167620 Eh
Sum of electronic and zero-point Energies -555.007215 Eh
Sum of electronic and thermal Energies -554.994856 Eh
Sum of electronic and thermal Enthalpies -554.993911 Eh
Sum of electronic and thermal Free Energies -555.046177 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.1663 1.3007 1.0684 2.7434

Quadrupole moment

XX YY ZZ XY XZ YZ
-53.3092 -61.0580 -77.3768 -5.2114 5.0251 0.8721

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