GENERAL INFO

Title: 000118206
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/93156
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 11 H 15 N 1 O 2
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: -632.523902098 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5554 -2.6723 -1.0994 2.9425

Quadrupole moment

XX YY ZZ XY XZ YZ
-69.4430 -78.7591 -86.8011 -8.1301 0.4680 -0.4051

JOB |

Energies

Energy Value Units
SCF Done: -632.523907271 Eh
Zero-point correction 0.239782 Eh
Thermal correction to Energy 0.253377 Eh
Thermal correction to Enthalpy 0.254321 Eh
Thermal correction to Gibbs Free Energy 0.200509 Eh
Sum of electronic and zero-point Energies -632.284126 Eh
Sum of electronic and thermal Energies -632.270530 Eh
Sum of electronic and thermal Enthalpies -632.269586 Eh
Sum of electronic and thermal Free Energies -632.323398 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5593 -2.6934 -1.0445 2.9425

Quadrupole moment

XX YY ZZ XY XZ YZ
-69.2836 -78.9207 -86.7433 -8.2705 0.4345 -0.4763

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