GENERAL INFO

Title: 000281287
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/176005
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C18H18O4
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: -996.348548123 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.1488 -0.7378 2.6599 3.4981

Quadrupole moment

XX YY ZZ XY XZ YZ
-128.5014 -106.4066 -131.8652 -2.6021 10.1757 8.1343

JOB |

Energies

Energy Value Units
SCF Done: -996.348563512 Eh
Zero-point correction 0.315461 Eh
Thermal correction to Energy 0.336651 Eh
Thermal correction to Enthalpy 0.337595 Eh
Thermal correction to Gibbs Free Energy 0.261459 Eh
Sum of electronic and zero-point Energies -996.033102 Eh
Sum of electronic and thermal Energies -996.011913 Eh
Sum of electronic and thermal Enthalpies -996.010969 Eh
Sum of electronic and thermal Free Energies -996.087104 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.4109 -0.2587 -2.5225 3.4989

Quadrupole moment

XX YY ZZ XY XZ YZ
-130.0777 -104.3171 -132.1448 -2.7437 -10.6393 -1.4986

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