GENERAL INFO

Title: 000032755
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/19366
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 16 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: -693.608454790 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5290 -2.8405 2.3715 3.7379

Quadrupole moment

XX YY ZZ XY XZ YZ
-72.8617 -101.4607 -102.9202 0.4945 4.4664 0.8015

JOB |

Energies

Energy Value Units
SCF Done: -693.608443877 Eh
Zero-point correction 0.268909 Eh
Thermal correction to Energy 0.284295 Eh
Thermal correction to Enthalpy 0.285240 Eh
Thermal correction to Gibbs Free Energy 0.225795 Eh
Sum of electronic and zero-point Energies -693.339535 Eh
Sum of electronic and thermal Energies -693.324148 Eh
Sum of electronic and thermal Enthalpies -693.323204 Eh
Sum of electronic and thermal Free Energies -693.382649 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3027 -3.6968 0.4630 3.7379

Quadrupole moment

XX YY ZZ XY XZ YZ
-72.3920 -103.3815 -101.8033 0.9515 2.0735 0.0532

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