GENERAL INFO

Title: 000082666
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/52143
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: -480.107483908 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9317 -2.2098 0.0441 2.3986

Quadrupole moment

XX YY ZZ XY XZ YZ
-51.9396 -61.4321 -71.0582 1.4398 0.0045 -0.0468

JOB |

Energies

Energy Value Units
SCF Done: -480.107477606 Eh
Zero-point correction 0.199565 Eh
Thermal correction to Energy 0.212276 Eh
Thermal correction to Enthalpy 0.213220 Eh
Thermal correction to Gibbs Free Energy 0.162040 Eh
Sum of electronic and zero-point Energies -479.907913 Eh
Sum of electronic and thermal Energies -479.895202 Eh
Sum of electronic and thermal Enthalpies -479.894258 Eh
Sum of electronic and thermal Free Energies -479.945438 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8570 -2.2400 -0.0349 2.3986

Quadrupole moment

XX YY ZZ XY XZ YZ
-51.8683 -61.4115 -71.0583 -1.1167 -0.0154 0.0131

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