GENERAL INFO

Title: 000141616
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/73221
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: -480.037113495 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.6435 5.1545 -0.1155 7.6441

Quadrupole moment

XX YY ZZ XY XZ YZ
-53.0003 -72.9126 -66.9970 3.7352 -0.1741 0.0426

JOB |

Energies

Energy Value Units
SCF Done: -480.037098641 Eh
Zero-point correction 0.202744 Eh
Thermal correction to Energy 0.213110 Eh
Thermal correction to Enthalpy 0.214054 Eh
Thermal correction to Gibbs Free Energy 0.168098 Eh
Sum of electronic and zero-point Energies -479.834354 Eh
Sum of electronic and thermal Energies -479.823989 Eh
Sum of electronic and thermal Enthalpies -479.823045 Eh
Sum of electronic and thermal Free Energies -479.869000 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.7820 -5.0002 0.0014 7.6442

Quadrupole moment

XX YY ZZ XY XZ YZ
-54.7623 -73.2257 -66.9981 2.2744 0.0000 -0.0024

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