GENERAL INFO

Title: 000231484
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/140040
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C16H16O2
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: -768.751571111 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4537 -1.1649 -0.5170 1.3528

Quadrupole moment

XX YY ZZ XY XZ YZ
-87.2184 -99.8422 -108.0888 -1.4576 6.4375 3.5469

JOB |

Energies

Energy Value Units
SCF Done: -768.751590950 Eh
Zero-point correction 0.275505 Eh
Thermal correction to Energy 0.291849 Eh
Thermal correction to Enthalpy 0.292793 Eh
Thermal correction to Gibbs Free Energy 0.228459 Eh
Sum of electronic and zero-point Energies -768.476086 Eh
Sum of electronic and thermal Energies -768.459742 Eh
Sum of electronic and thermal Enthalpies -768.458798 Eh
Sum of electronic and thermal Free Energies -768.523132 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5469 -1.2338 -0.0935 1.3528

Quadrupole moment

XX YY ZZ XY XZ YZ
-85.9729 -98.5945 -110.6476 -0.2746 3.6833 0.2771

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