GENERAL INFO

Title: 000066886
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/39040
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: -480.086212122 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8296 -0.2436 -2.1373 2.3055

Quadrupole moment

XX YY ZZ XY XZ YZ
-71.5176 -60.6193 -70.2963 4.5368 -10.1224 2.8700

JOB |

Energies

Energy Value Units
SCF Done: -480.086188711 Eh
Zero-point correction 0.202085 Eh
Thermal correction to Energy 0.212705 Eh
Thermal correction to Enthalpy 0.213649 Eh
Thermal correction to Gibbs Free Energy 0.165108 Eh
Sum of electronic and zero-point Energies -479.884104 Eh
Sum of electronic and thermal Energies -479.873484 Eh
Sum of electronic and thermal Enthalpies -479.872540 Eh
Sum of electronic and thermal Free Energies -479.921081 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8330 -0.4201 -2.1083 2.3055

Quadrupole moment

XX YY ZZ XY XZ YZ
-70.9410 -60.4541 -70.7724 3.9211 -10.1661 2.1817

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