GENERAL INFO

Title: 000180451
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/109487
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 15 H 18 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: -882.104705946 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.0621 5.1974 -1.3388 5.7496

Quadrupole moment

XX YY ZZ XY XZ YZ
-106.2530 -128.7434 -110.6254 -2.6812 -0.9314 0.8724

JOB |

Energies

Energy Value Units
SCF Done: -882.104633816 Eh
Zero-point correction 0.300486 Eh
Thermal correction to Energy 0.317567 Eh
Thermal correction to Enthalpy 0.318511 Eh
Thermal correction to Gibbs Free Energy 0.256557 Eh
Sum of electronic and zero-point Energies -881.804147 Eh
Sum of electronic and thermal Energies -881.787067 Eh
Sum of electronic and thermal Enthalpies -881.786122 Eh
Sum of electronic and thermal Free Energies -881.848077 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.2553 -5.0684 1.5120 5.7499

Quadrupole moment

XX YY ZZ XY XZ YZ
-106.4195 -129.3649 -110.8096 1.3958 1.0996 1.7475

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