GENERAL INFO

Title: 000229371
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/141640
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C16H18O
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: -694.778552634 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1805 1.1212 1.4246 1.8219

Quadrupole moment

XX YY ZZ XY XZ YZ
-99.4351 -100.7415 -97.8172 7.3443 5.7884 -2.5480

JOB |

Energies

Energy Value Units
SCF Done: -694.778503954 Eh
Zero-point correction 0.293695 Eh
Thermal correction to Energy 0.309482 Eh
Thermal correction to Enthalpy 0.310426 Eh
Thermal correction to Gibbs Free Energy 0.249026 Eh
Sum of electronic and zero-point Energies -694.484809 Eh
Sum of electronic and thermal Energies -694.469022 Eh
Sum of electronic and thermal Enthalpies -694.468078 Eh
Sum of electronic and thermal Free Energies -694.529478 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0933 -1.4341 -1.1196 1.8218

Quadrupole moment

XX YY ZZ XY XZ YZ
-98.2932 -102.7958 -96.7600 -8.1136 -3.6341 -1.7043

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