GENERAL INFO

Title: 000299216
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/188247
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C13H15NO
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: -633.483596825 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.1808 1.1060 3.9771 7.4326

Quadrupole moment

XX YY ZZ XY XZ YZ
-113.0685 -90.0075 -88.1397 0.0654 -11.2773 -4.8373

JOB |

Energies

Energy Value Units
SCF Done: -633.483642534 Eh
Zero-point correction 0.245320 Eh
Thermal correction to Energy 0.260359 Eh
Thermal correction to Enthalpy 0.261304 Eh
Thermal correction to Gibbs Free Energy 0.202519 Eh
Sum of electronic and zero-point Energies -633.238323 Eh
Sum of electronic and thermal Energies -633.223283 Eh
Sum of electronic and thermal Enthalpies -633.222339 Eh
Sum of electronic and thermal Free Energies -633.281123 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.4831 3.3243 -1.4694 7.4324

Quadrupole moment

XX YY ZZ XY XZ YZ
-113.2168 -85.2970 -91.2602 -10.2076 -0.8318 1.7940

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