GENERAL INFO

Title: 000142594
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/76267
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 7 H 11 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: -477.940388913 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4351 -0.5247 -0.1565 0.6994

Quadrupole moment

XX YY ZZ XY XZ YZ
-63.8982 -58.8425 -63.4213 -8.5249 7.1573 6.3080

JOB |

Energies

Energy Value Units
SCF Done: -477.940421250 Eh
Zero-point correction 0.171119 Eh
Thermal correction to Energy 0.182062 Eh
Thermal correction to Enthalpy 0.183006 Eh
Thermal correction to Gibbs Free Energy 0.134774 Eh
Sum of electronic and zero-point Energies -477.769302 Eh
Sum of electronic and thermal Energies -477.758359 Eh
Sum of electronic and thermal Enthalpies -477.757415 Eh
Sum of electronic and thermal Free Energies -477.805647 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4956 0.4813 -0.1087 0.6993

Quadrupole moment

XX YY ZZ XY XZ YZ
-60.7155 -55.0179 -70.4838 3.4908 -9.7699 1.4319

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