GENERAL INFO

Title: 000274358
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/169948
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C17H16O
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: -731.611484090 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.6605 -0.4319 1.3905 3.0328

Quadrupole moment

XX YY ZZ XY XZ YZ
-106.7139 -100.0231 -99.6444 4.4097 1.8066 -4.9164

JOB |

Energies

Energy Value Units
SCF Done: -731.611471156 Eh
Zero-point correction 0.275225 Eh
Thermal correction to Energy 0.291312 Eh
Thermal correction to Enthalpy 0.292256 Eh
Thermal correction to Gibbs Free Energy 0.229439 Eh
Sum of electronic and zero-point Energies -731.336246 Eh
Sum of electronic and thermal Energies -731.320159 Eh
Sum of electronic and thermal Enthalpies -731.319215 Eh
Sum of electronic and thermal Free Energies -731.382032 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.7940 0.3632 1.1222 3.0327

Quadrupole moment

XX YY ZZ XY XZ YZ
-107.0465 -100.8318 -98.3810 4.7543 -0.4788 4.1273

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