GENERAL INFO

Title: 000265818
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/166315
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C13H16O
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: -579.399734893 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7015 -0.4308 -0.0835 0.8275

Quadrupole moment

XX YY ZZ XY XZ YZ
-63.8880 -80.7000 -87.8428 -0.5553 -0.1311 0.1203

JOB |

Energies

Energy Value Units
SCF Done: -579.399740861 Eh
Zero-point correction 0.254802 Eh
Thermal correction to Energy 0.267683 Eh
Thermal correction to Enthalpy 0.268628 Eh
Thermal correction to Gibbs Free Energy 0.215305 Eh
Sum of electronic and zero-point Energies -579.144939 Eh
Sum of electronic and thermal Energies -579.132058 Eh
Sum of electronic and thermal Enthalpies -579.131113 Eh
Sum of electronic and thermal Free Energies -579.184436 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6972 0.4356 0.0941 0.8275

Quadrupole moment

XX YY ZZ XY XZ YZ
-63.8814 -80.6682 -87.8325 0.7522 0.1170 0.3077

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