GENERAL INFO

Title: 000188510
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/117757
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 15 H 18 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: -957.284737085 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.3358 3.2433 0.0578 3.9973

Quadrupole moment

XX YY ZZ XY XZ YZ
-102.2862 -130.1458 -113.9410 -15.6962 0.6410 -2.3274

JOB |

Energies

Energy Value Units
SCF Done: -957.284687185 Eh
Zero-point correction 0.300223 Eh
Thermal correction to Energy 0.321348 Eh
Thermal correction to Enthalpy 0.322292 Eh
Thermal correction to Gibbs Free Energy 0.249112 Eh
Sum of electronic and zero-point Energies -956.984464 Eh
Sum of electronic and thermal Energies -956.963339 Eh
Sum of electronic and thermal Enthalpies -956.962395 Eh
Sum of electronic and thermal Free Energies -957.035575 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.2877 3.7478 0.5270 3.9978

Quadrupole moment

XX YY ZZ XY XZ YZ
-97.5395 -138.8926 -113.8131 -7.3253 3.0105 -4.4042

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