GENERAL INFO

Title: 000144713
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/79848
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: -807.957014645 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.7205 -0.0008 2.8374 3.9309

Quadrupole moment

XX YY ZZ XY XZ YZ
-101.5751 -102.4613 -113.9194 -0.0010 -0.8193 0.0006

JOB |

Energies

Energy Value Units
SCF Done: -807.957000807 Eh
Zero-point correction 0.305141 Eh
Thermal correction to Energy 0.321750 Eh
Thermal correction to Enthalpy 0.322694 Eh
Thermal correction to Gibbs Free Energy 0.261100 Eh
Sum of electronic and zero-point Energies -807.651860 Eh
Sum of electronic and thermal Energies -807.635251 Eh
Sum of electronic and thermal Enthalpies -807.634307 Eh
Sum of electronic and thermal Free Energies -807.695901 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.7883 0.0001 2.7708 3.9309

Quadrupole moment

XX YY ZZ XY XZ YZ
-101.7271 -102.4621 -114.3108 -0.0007 1.3894 -0.0004

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