GENERAL INFO

Title: 000141350
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/73421
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: -480.102814152 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1153 4.2105 -0.2403 4.2189

Quadrupole moment

XX YY ZZ XY XZ YZ
-57.9231 -70.5983 -67.5469 1.4356 3.4526 -1.8983

JOB |

Energies

Energy Value Units
SCF Done: -480.102791764 Eh
Zero-point correction 0.202576 Eh
Thermal correction to Energy 0.213695 Eh
Thermal correction to Enthalpy 0.214639 Eh
Thermal correction to Gibbs Free Energy 0.164141 Eh
Sum of electronic and zero-point Energies -479.900215 Eh
Sum of electronic and thermal Energies -479.889097 Eh
Sum of electronic and thermal Enthalpies -479.888152 Eh
Sum of electronic and thermal Free Energies -479.938651 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0253 -4.2179 0.0874 4.2189

Quadrupole moment

XX YY ZZ XY XZ YZ
-57.9301 -70.7167 -67.6405 -1.8739 -3.5078 -2.0987

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