GENERAL INFO

Title: 000285890
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/178937
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: -693.591470272 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.0271 -1.9016 0.7828 2.8876

Quadrupole moment

XX YY ZZ XY XZ YZ
-91.6816 -99.8311 -98.0592 -4.3993 -0.3496 4.3905

JOB |

Energies

Energy Value Units
SCF Done: -693.591499910 Eh
Zero-point correction 0.272570 Eh
Thermal correction to Energy 0.286969 Eh
Thermal correction to Enthalpy 0.287913 Eh
Thermal correction to Gibbs Free Energy 0.230048 Eh
Sum of electronic and zero-point Energies -693.318930 Eh
Sum of electronic and thermal Energies -693.304531 Eh
Sum of electronic and thermal Enthalpies -693.303587 Eh
Sum of electronic and thermal Free Energies -693.361452 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.0248 -2.0576 0.0388 2.8871

Quadrupole moment

XX YY ZZ XY XZ YZ
-91.6872 -102.3169 -95.6989 4.2519 -1.6181 -2.4880

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