GENERAL INFO

Title: 000081677
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/52812
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: -632.479590829 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.0083 4.6013 -0.3795 6.1141

Quadrupole moment

XX YY ZZ XY XZ YZ
-101.4763 -73.2440 -85.3654 11.7550 -1.2504 -0.0308

JOB |

Energies

Energy Value Units
SCF Done: -632.479580527 Eh
Zero-point correction 0.236133 Eh
Thermal correction to Energy 0.250932 Eh
Thermal correction to Enthalpy 0.251876 Eh
Thermal correction to Gibbs Free Energy 0.195900 Eh
Sum of electronic and zero-point Energies -632.243447 Eh
Sum of electronic and thermal Energies -632.228649 Eh
Sum of electronic and thermal Enthalpies -632.227704 Eh
Sum of electronic and thermal Free Energies -632.283681 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.4570 5.0431 -0.0043 6.1143

Quadrupole moment

XX YY ZZ XY XZ YZ
-98.9442 -76.7693 -85.3126 15.2239 0.0025 -0.0123

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