GENERAL INFO

Title: 000185543
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/111026
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 17 H 18 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: -807.999034552 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.8030 1.8820 -1.5345 3.0245

Quadrupole moment

XX YY ZZ XY XZ YZ
-92.5201 -111.5870 -115.1667 -0.6756 5.8005 3.8341

JOB |

Energies

Energy Value Units
SCF Done: -807.999037197 Eh
Zero-point correction 0.307180 Eh
Thermal correction to Energy 0.322939 Eh
Thermal correction to Enthalpy 0.323883 Eh
Thermal correction to Gibbs Free Energy 0.264762 Eh
Sum of electronic and zero-point Energies -807.691857 Eh
Sum of electronic and thermal Energies -807.676098 Eh
Sum of electronic and thermal Enthalpies -807.675154 Eh
Sum of electronic and thermal Free Energies -807.734275 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.8310 -1.8506 1.5394 3.0244

Quadrupole moment

XX YY ZZ XY XZ YZ
-93.0083 -111.4267 -115.3121 0.1753 -5.3769 3.8169

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