GENERAL INFO

Title: 000091844
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/58838
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 18 H 18 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: -921.195807073 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7115 -2.3534 4.4651 5.0973

Quadrupole moment

XX YY ZZ XY XZ YZ
-105.1376 -117.0978 -127.8536 -1.0447 -2.5256 -0.5639

JOB |

Energies

Energy Value Units
SCF Done: -921.195762729 Eh
Zero-point correction 0.312288 Eh
Thermal correction to Energy 0.332112 Eh
Thermal correction to Enthalpy 0.333056 Eh
Thermal correction to Gibbs Free Energy 0.259692 Eh
Sum of electronic and zero-point Energies -920.883474 Eh
Sum of electronic and thermal Energies -920.863651 Eh
Sum of electronic and thermal Enthalpies -920.862707 Eh
Sum of electronic and thermal Free Energies -920.936070 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.2796 3.6553 3.3158 5.0983

Quadrupole moment

XX YY ZZ XY XZ YZ
-105.0525 -118.2028 -126.8315 -1.5327 2.4801 -3.6522

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