GENERAL INFO

Title: 000123012
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/91657
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: -957.266319990 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.3614 -5.5647 -0.3750 7.0801

Quadrupole moment

XX YY ZZ XY XZ YZ
-135.4668 -131.7645 -114.0428 -7.7702 7.4435 -3.5692

JOB |

Energies

Energy Value Units
SCF Done: -957.266329914 Eh
Zero-point correction 0.302034 Eh
Thermal correction to Energy 0.320634 Eh
Thermal correction to Enthalpy 0.321578 Eh
Thermal correction to Gibbs Free Energy 0.256671 Eh
Sum of electronic and zero-point Energies -956.964296 Eh
Sum of electronic and thermal Energies -956.945696 Eh
Sum of electronic and thermal Enthalpies -956.944751 Eh
Sum of electronic and thermal Free Energies -957.009659 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.4569 -5.4862 0.4049 7.0800

Quadrupole moment

XX YY ZZ XY XZ YZ
-136.4716 -131.1553 -113.9803 7.9487 7.1350 3.8499

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