GENERAL INFO

Title: 000023252
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/16195
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: -556.106876470 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1121 -0.3299 -0.1523 0.3803

Quadrupole moment

XX YY ZZ XY XZ YZ
-70.3884 -70.1202 -76.4339 1.4452 -1.1590 -0.6046

JOB |

Energies

Energy Value Units
SCF Done: -556.106893077 Eh
Zero-point correction 0.211010 Eh
Thermal correction to Energy 0.223802 Eh
Thermal correction to Enthalpy 0.224746 Eh
Thermal correction to Gibbs Free Energy 0.170850 Eh
Sum of electronic and zero-point Energies -555.895883 Eh
Sum of electronic and thermal Energies -555.883091 Eh
Sum of electronic and thermal Enthalpies -555.882147 Eh
Sum of electronic and thermal Free Energies -555.936043 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0840 0.2979 0.2210 0.3803

Quadrupole moment

XX YY ZZ XY XZ YZ
-70.1719 -70.4402 -76.3647 -1.7249 0.8307 0.8035

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