GENERAL INFO

Title: 000294788
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/185975
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C10H11NO
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: -516.958483480 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1164 -5.0238 -0.3880 5.0401

Quadrupole moment

XX YY ZZ XY XZ YZ
-62.3306 -70.4297 -73.1511 6.1510 0.2587 -2.0382

JOB |

Energies

Energy Value Units
SCF Done: -516.958504223 Eh
Zero-point correction 0.188636 Eh
Thermal correction to Energy 0.198418 Eh
Thermal correction to Enthalpy 0.199362 Eh
Thermal correction to Gibbs Free Energy 0.153739 Eh
Sum of electronic and zero-point Energies -516.769868 Eh
Sum of electronic and thermal Energies -516.760086 Eh
Sum of electronic and thermal Enthalpies -516.759142 Eh
Sum of electronic and thermal Free Energies -516.804765 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1961 -5.0141 0.4720 5.0401

Quadrupole moment

XX YY ZZ XY XZ YZ
-62.1913 -70.6831 -73.2652 -5.5157 0.0227 2.3215

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