GENERAL INFO

Title: 000179186
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/110252
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 18 H 20 O 3
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: -922.388765820 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3231 -2.1422 -0.5736 2.2411

Quadrupole moment

XX YY ZZ XY XZ YZ
-123.4998 -115.4836 -120.5686 -6.7406 -1.0698 3.6569

JOB |

Energies

Energy Value Units
SCF Done: -922.388777061 Eh
Zero-point correction 0.333085 Eh
Thermal correction to Energy 0.353485 Eh
Thermal correction to Enthalpy 0.354429 Eh
Thermal correction to Gibbs Free Energy 0.281186 Eh
Sum of electronic and zero-point Energies -922.055692 Eh
Sum of electronic and thermal Energies -922.035292 Eh
Sum of electronic and thermal Enthalpies -922.034348 Eh
Sum of electronic and thermal Free Energies -922.107591 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6073 -2.1521 -0.1415 2.2406

Quadrupole moment

XX YY ZZ XY XZ YZ
-124.8215 -113.6785 -121.7919 -5.1876 0.6665 2.7534

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