GENERAL INFO

Title: 000247606
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/149862
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C16H16O
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: -693.583933696 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1438 0.2917 1.4288 1.4654

Quadrupole moment

XX YY ZZ XY XZ YZ
-93.4391 -94.0866 -97.2102 -7.0337 -4.4031 3.7061

JOB |

Energies

Energy Value Units
SCF Done: -693.583982827 Eh
Zero-point correction 0.272555 Eh
Thermal correction to Energy 0.286907 Eh
Thermal correction to Enthalpy 0.287851 Eh
Thermal correction to Gibbs Free Energy 0.230476 Eh
Sum of electronic and zero-point Energies -693.311428 Eh
Sum of electronic and thermal Energies -693.297076 Eh
Sum of electronic and thermal Enthalpies -693.296132 Eh
Sum of electronic and thermal Free Energies -693.353506 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1185 0.4489 -1.3898 1.4653

Quadrupole moment

XX YY ZZ XY XZ YZ
-93.1370 -93.8194 -97.9815 7.3481 -3.7105 -3.3267

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