GENERAL INFO

Title: 000270057
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/173941
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C18H20O5
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: -1072.65040390 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1049 -7.8548 -1.0190 7.9214

Quadrupole moment

XX YY ZZ XY XZ YZ
-121.2559 -135.2174 -130.5456 21.2061 -13.8829 2.2899

JOB |

Energies

Energy Value Units
SCF Done: -1072.65042364 Eh
Zero-point correction 0.340896 Eh
Thermal correction to Energy 0.363454 Eh
Thermal correction to Enthalpy 0.364398 Eh
Thermal correction to Gibbs Free Energy 0.286879 Eh
Sum of electronic and zero-point Energies -1072.309528 Eh
Sum of electronic and thermal Energies -1072.286970 Eh
Sum of electronic and thermal Enthalpies -1072.286025 Eh
Sum of electronic and thermal Free Energies -1072.363545 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4410 -7.7752 -1.4485 7.9212

Quadrupole moment

XX YY ZZ XY XZ YZ
-123.1783 -131.9241 -131.4280 21.9869 -12.5981 1.3064

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