GENERAL INFO

Title: 000179182
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/110262
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: -922.380278606 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.9279 0.3490 -0.5087 2.0242

Quadrupole moment

XX YY ZZ XY XZ YZ
-114.5464 -111.2952 -126.8950 -2.2399 2.3611 -0.9875

JOB |

Energies

Energy Value Units
SCF Done: -922.380277060 Eh
Zero-point correction 0.332086 Eh
Thermal correction to Energy 0.352637 Eh
Thermal correction to Enthalpy 0.353582 Eh
Thermal correction to Gibbs Free Energy 0.278209 Eh
Sum of electronic and zero-point Energies -922.048191 Eh
Sum of electronic and thermal Energies -922.027640 Eh
Sum of electronic and thermal Enthalpies -922.026695 Eh
Sum of electronic and thermal Free Energies -922.102068 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.9280 -0.2483 0.5646 2.0243

Quadrupole moment

XX YY ZZ XY XZ YZ
-115.0922 -111.6413 -126.5669 2.1641 -2.4714 -2.5990

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