GENERAL INFO

Title: 000095114
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/61248
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 H 13 N 1 O 1
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: -480.018172195 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.5432 2.9834 1.7355 3.7807

Quadrupole moment

XX YY ZZ XY XZ YZ
-60.4668 -69.1431 -68.5385 -4.3717 -2.9390 -3.5617

JOB |

Energies

Energy Value Units
SCF Done: -480.018160854 Eh
Zero-point correction 0.198042 Eh
Thermal correction to Energy 0.210703 Eh
Thermal correction to Enthalpy 0.211648 Eh
Thermal correction to Gibbs Free Energy 0.157191 Eh
Sum of electronic and zero-point Energies -479.820118 Eh
Sum of electronic and thermal Energies -479.807458 Eh
Sum of electronic and thermal Enthalpies -479.806513 Eh
Sum of electronic and thermal Free Energies -479.860969 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.5784 3.0438 -1.5930 3.7808

Quadrupole moment

XX YY ZZ XY XZ YZ
-60.6309 -69.3605 -68.3133 4.6090 -2.9760 3.5747

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