GENERAL INFO

Title: 000099810
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/63213
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 18 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: -845.988056657 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.5266 -3.4928 1.7730 4.2040

Quadrupole moment

XX YY ZZ XY XZ YZ
-112.2654 -131.9666 -103.1121 5.8496 4.1552 7.0674

JOB |

Energies

Energy Value Units
SCF Done: -845.988132772 Eh
Zero-point correction 0.306227 Eh
Thermal correction to Energy 0.325421 Eh
Thermal correction to Enthalpy 0.326366 Eh
Thermal correction to Gibbs Free Energy 0.255111 Eh
Sum of electronic and zero-point Energies -845.681905 Eh
Sum of electronic and thermal Energies -845.662711 Eh
Sum of electronic and thermal Enthalpies -845.661767 Eh
Sum of electronic and thermal Free Energies -845.733022 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.7274 -3.5107 -1.5380 4.2041

Quadrupole moment

XX YY ZZ XY XZ YZ
-111.3033 -131.3260 -103.9899 -6.4211 5.1095 -5.8358

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