GENERAL INFO

Title: 000100910
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/81167
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 16 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: -541.366334274 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7109 -2.5193 -1.4713 3.0029

Quadrupole moment

XX YY ZZ XY XZ YZ
-72.4626 -77.7152 -79.5204 -9.4453 -7.2829 -4.7187

JOB |

Energies

Energy Value Units
SCF Done: -541.366370220 Eh
Zero-point correction 0.246395 Eh
Thermal correction to Energy 0.260139 Eh
Thermal correction to Enthalpy 0.261083 Eh
Thermal correction to Gibbs Free Energy 0.202831 Eh
Sum of electronic and zero-point Energies -541.119975 Eh
Sum of electronic and thermal Energies -541.106231 Eh
Sum of electronic and thermal Enthalpies -541.105287 Eh
Sum of electronic and thermal Free Energies -541.163539 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6893 -2.6372 1.2596 3.0028

Quadrupole moment

XX YY ZZ XY XZ YZ
-72.8575 -78.0647 -79.0680 9.4600 -6.2188 4.9251

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