GENERAL INFO

Title: 000183464
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/113327
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: -922.353286938 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.5185 -1.0644 0.2669 1.8735

Quadrupole moment

XX YY ZZ XY XZ YZ
-116.0341 -114.7649 -126.9900 -7.1718 2.2101 3.6858

JOB |

Energies

Energy Value Units
SCF Done: -922.353248007 Eh
Zero-point correction 0.332404 Eh
Thermal correction to Energy 0.352839 Eh
Thermal correction to Enthalpy 0.353784 Eh
Thermal correction to Gibbs Free Energy 0.281924 Eh
Sum of electronic and zero-point Energies -922.020844 Eh
Sum of electronic and thermal Energies -922.000409 Eh
Sum of electronic and thermal Enthalpies -921.999464 Eh
Sum of electronic and thermal Free Energies -922.071324 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.2456 -1.2558 0.6165 1.8731

Quadrupole moment

XX YY ZZ XY XZ YZ
-116.5831 -112.6598 -127.7908 5.8597 -0.1373 3.3629

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