GENERAL INFO

Title: 000145701
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/79155
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 17 H 16 O 2
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: -806.806266489 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0998 -0.9146 0.7690 1.1991

Quadrupole moment

XX YY ZZ XY XZ YZ
-78.0359 -112.8741 -113.2389 -0.7519 -3.7713 -3.1013

JOB |

Energies

Energy Value Units
SCF Done: -806.806186960 Eh
Zero-point correction 0.278938 Eh
Thermal correction to Energy 0.296018 Eh
Thermal correction to Enthalpy 0.296962 Eh
Thermal correction to Gibbs Free Energy 0.230954 Eh
Sum of electronic and zero-point Energies -806.527249 Eh
Sum of electronic and thermal Energies -806.510169 Eh
Sum of electronic and thermal Enthalpies -806.509225 Eh
Sum of electronic and thermal Free Energies -806.575233 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0566 -0.0289 -1.1975 1.1992

Quadrupole moment

XX YY ZZ XY XZ YZ
-77.9671 -116.1302 -108.9820 3.4997 0.6135 0.0499

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