GENERAL INFO

Title: 000151262
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/94494
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 11 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: -556.229929575 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.3976 -3.0236 -0.1793 4.5517

Quadrupole moment

XX YY ZZ XY XZ YZ
-87.1863 -78.4098 -74.5820 -12.3203 1.3005 3.4991

JOB |

Energies

Energy Value Units
SCF Done: -556.229924642 Eh
Zero-point correction 0.215542 Eh
Thermal correction to Energy 0.226919 Eh
Thermal correction to Enthalpy 0.227863 Eh
Thermal correction to Gibbs Free Energy 0.177838 Eh
Sum of electronic and zero-point Energies -556.014383 Eh
Sum of electronic and thermal Energies -556.003006 Eh
Sum of electronic and thermal Enthalpies -556.002062 Eh
Sum of electronic and thermal Free Energies -556.052087 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.5476 2.6313 1.0988 4.5515

Quadrupole moment

XX YY ZZ XY XZ YZ
-88.1692 -74.2478 -77.2880 -9.9380 -6.1257 -2.2783

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