GENERAL INFO

Title: 000297639
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/189012
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: -768.689290714 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.4934 -0.8695 -0.0001 2.6406

Quadrupole moment

XX YY ZZ XY XZ YZ
-84.6138 -94.6684 -111.9598 -1.4234 -0.0010 0.0007

JOB |

Energies

Energy Value Units
SCF Done: -768.689276792 Eh
Zero-point correction 0.277514 Eh
Thermal correction to Energy 0.291952 Eh
Thermal correction to Enthalpy 0.292896 Eh
Thermal correction to Gibbs Free Energy 0.236083 Eh
Sum of electronic and zero-point Energies -768.411763 Eh
Sum of electronic and thermal Energies -768.397325 Eh
Sum of electronic and thermal Enthalpies -768.396381 Eh
Sum of electronic and thermal Free Energies -768.453194 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.5033 -0.8399 0.0001 2.6404

Quadrupole moment

XX YY ZZ XY XZ YZ
-85.3100 -94.6794 -111.9599 1.2136 -0.0008 -0.0006

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