GENERAL INFO

Title: 000278657
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/176805
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C18H22O2
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: -848.417685423 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0001 -1.3319 -0.0001 1.3319

Quadrupole moment

XX YY ZZ XY XZ YZ
-105.6345 -108.8523 -122.3771 0.0009 -17.1136 -0.0018

JOB |

Energies

Energy Value Units
SCF Done: -848.417697639 Eh
Zero-point correction 0.348335 Eh
Thermal correction to Energy 0.370469 Eh
Thermal correction to Enthalpy 0.371413 Eh
Thermal correction to Gibbs Free Energy 0.296580 Eh
Sum of electronic and zero-point Energies -848.069363 Eh
Sum of electronic and thermal Energies -848.047228 Eh
Sum of electronic and thermal Enthalpies -848.046284 Eh
Sum of electronic and thermal Free Energies -848.121118 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 -1.3319 0.0001 1.3319

Quadrupole moment

XX YY ZZ XY XZ YZ
-105.0514 -108.8377 -122.9604 -0.0008 -16.8152 0.0000

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