GENERAL INFO

Title: 000074866
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/41794
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: -480.072707126 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.2201 0.8474 0.7617 1.6694

Quadrupole moment

XX YY ZZ XY XZ YZ
-53.5105 -63.5016 -71.3091 -0.8920 -10.2135 -2.6438

JOB |

Energies

Energy Value Units
SCF Done: -480.072695803 Eh
Zero-point correction 0.202364 Eh
Thermal correction to Energy 0.213851 Eh
Thermal correction to Enthalpy 0.214795 Eh
Thermal correction to Gibbs Free Energy 0.164502 Eh
Sum of electronic and zero-point Energies -479.870332 Eh
Sum of electronic and thermal Energies -479.858845 Eh
Sum of electronic and thermal Enthalpies -479.857901 Eh
Sum of electronic and thermal Free Energies -479.908194 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.2061 0.8358 0.7961 1.6694

Quadrupole moment

XX YY ZZ XY XZ YZ
-53.1156 -63.3551 -71.7144 -0.5624 -9.9222 -2.5046

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