GENERAL INFO

Title: 000262054
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/168730
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C15H15NO
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: -709.614650062 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.5184 0.4004 -0.5363 2.6058

Quadrupole moment

XX YY ZZ XY XZ YZ
-89.9225 -91.1931 -102.7955 -1.6447 8.4082 4.0934

JOB |

Energies

Energy Value Units
SCF Done: -709.614657596 Eh
Zero-point correction 0.260236 Eh
Thermal correction to Energy 0.274602 Eh
Thermal correction to Enthalpy 0.275547 Eh
Thermal correction to Gibbs Free Energy 0.217118 Eh
Sum of electronic and zero-point Energies -709.354422 Eh
Sum of electronic and thermal Energies -709.340055 Eh
Sum of electronic and thermal Enthalpies -709.339111 Eh
Sum of electronic and thermal Free Energies -709.397539 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.5089 0.4268 0.5593 2.6057

Quadrupole moment

XX YY ZZ XY XZ YZ
-90.1636 -91.0316 -102.8517 1.3751 8.5681 -3.7479

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