GENERAL INFO

Title: 000087695
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/55718
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 15 H 16 O 4
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: -880.939372450 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-7.4588 -0.4989 -2.0926 7.7629

Quadrupole moment

XX YY ZZ XY XZ YZ
-126.4986 -103.1403 -113.3662 -10.3521 2.3607 -4.1363

JOB |

Energies

Energy Value Units
SCF Done: -880.939373709 Eh
Zero-point correction 0.273125 Eh
Thermal correction to Energy 0.292139 Eh
Thermal correction to Enthalpy 0.293084 Eh
Thermal correction to Gibbs Free Energy 0.224927 Eh
Sum of electronic and zero-point Energies -880.666249 Eh
Sum of electronic and thermal Energies -880.647234 Eh
Sum of electronic and thermal Enthalpies -880.646290 Eh
Sum of electronic and thermal Free Energies -880.714447 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
7.5032 -0.3219 1.9646 7.7628

Quadrupole moment

XX YY ZZ XY XZ YZ
-129.3704 -102.5277 -114.0073 10.2679 1.3984 3.2696

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