GENERAL INFO

Title: 000028729
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/22874
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 18 H 20 O 5
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: -1072.64582461 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8300 0.0455 -2.8288 2.9484

Quadrupole moment

XX YY ZZ XY XZ YZ
-135.6160 -132.6813 -127.0487 3.5045 4.5650 4.4279

JOB |

Energies

Energy Value Units
SCF Done: -1072.64587942 Eh
Zero-point correction 0.342181 Eh
Thermal correction to Energy 0.364677 Eh
Thermal correction to Enthalpy 0.365621 Eh
Thermal correction to Gibbs Free Energy 0.284457 Eh
Sum of electronic and zero-point Energies -1072.303698 Eh
Sum of electronic and thermal Energies -1072.281202 Eh
Sum of electronic and thermal Enthalpies -1072.280258 Eh
Sum of electronic and thermal Free Energies -1072.361422 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9212 -0.1428 -2.7968 2.9480

Quadrupole moment

XX YY ZZ XY XZ YZ
-134.0442 -132.8666 -128.2772 4.4529 5.1722 4.0890

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