GENERAL INFO

Title: 000256366
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/162889
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: -693.597919450 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.8736 -3.4375 -0.1138 3.9166

Quadrupole moment

XX YY ZZ XY XZ YZ
-82.8995 -105.2815 -97.3224 -0.7672 -0.4114 0.0331

JOB |

Energies

Energy Value Units
SCF Done: -693.597919806 Eh
Zero-point correction 0.270056 Eh
Thermal correction to Energy 0.284997 Eh
Thermal correction to Enthalpy 0.285941 Eh
Thermal correction to Gibbs Free Energy 0.224157 Eh
Sum of electronic and zero-point Energies -693.327864 Eh
Sum of electronic and thermal Energies -693.312923 Eh
Sum of electronic and thermal Enthalpies -693.311979 Eh
Sum of electronic and thermal Free Energies -693.373763 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.9120 -3.4178 0.0540 3.9166

Quadrupole moment

XX YY ZZ XY XZ YZ
-83.0591 -105.3545 -97.3252 0.3512 -0.4130 -0.1813

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