GENERAL INFO

Title: 000023255
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/16197
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 13 H 15 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: -633.387888349 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1090 0.3806 -0.1535 0.4246

Quadrupole moment

XX YY ZZ XY XZ YZ
-81.7778 -86.0732 -83.6440 0.4046 2.3657 -1.3637

JOB |

Energies

Energy Value Units
SCF Done: -633.387931244 Eh
Zero-point correction 0.243442 Eh
Thermal correction to Energy 0.258503 Eh
Thermal correction to Enthalpy 0.259447 Eh
Thermal correction to Gibbs Free Energy 0.198939 Eh
Sum of electronic and zero-point Energies -633.144489 Eh
Sum of electronic and thermal Energies -633.129428 Eh
Sum of electronic and thermal Enthalpies -633.128484 Eh
Sum of electronic and thermal Free Energies -633.188993 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1192 0.3581 0.1945 0.4246

Quadrupole moment

XX YY ZZ XY XZ YZ
-81.5255 -83.4557 -86.4965 -1.5464 1.7360 -0.8748

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