GENERAL INFO

Title: 000153320
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/98306
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: -922.349226079 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4178 0.9101 -1.8373 2.0925

Quadrupole moment

XX YY ZZ XY XZ YZ
-116.0750 -125.7303 -116.7216 -2.5236 -20.7707 0.6846

JOB |

Energies

Energy Value Units
SCF Done: -922.349225924 Eh
Zero-point correction 0.332148 Eh
Thermal correction to Energy 0.352799 Eh
Thermal correction to Enthalpy 0.353743 Eh
Thermal correction to Gibbs Free Energy 0.281907 Eh
Sum of electronic and zero-point Energies -922.017078 Eh
Sum of electronic and thermal Energies -921.996427 Eh
Sum of electronic and thermal Enthalpies -921.995483 Eh
Sum of electronic and thermal Free Energies -922.067318 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4013 0.8991 1.8464 2.0925

Quadrupole moment

XX YY ZZ XY XZ YZ
-115.7622 -125.7044 -116.9209 2.6852 -20.7358 -0.7311

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