GENERAL INFO

Title: 000126440
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/65438
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: -1072.63750819 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9868 -4.9639 0.1084 5.0622

Quadrupole moment

XX YY ZZ XY XZ YZ
-109.4512 -145.3763 -135.1657 -2.8126 -3.0198 0.7419

JOB |

Energies

Energy Value Units
SCF Done: -1072.63753645 Eh
Zero-point correction 0.340040 Eh
Thermal correction to Energy 0.363274 Eh
Thermal correction to Enthalpy 0.364218 Eh
Thermal correction to Gibbs Free Energy 0.285437 Eh
Sum of electronic and zero-point Energies -1072.297496 Eh
Sum of electronic and thermal Energies -1072.274262 Eh
Sum of electronic and thermal Enthalpies -1072.273318 Eh
Sum of electronic and thermal Free Energies -1072.352100 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0324 4.8950 -0.7752 5.0624

Quadrupole moment

XX YY ZZ XY XZ YZ
-109.1434 -145.1801 -135.5289 2.5124 0.9098 1.1050

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