GENERAL INFO

Title: 000080962
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/50320
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 13 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: -804.842267464 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.6866 -0.9535 1.5341 2.4712

Quadrupole moment

XX YY ZZ XY XZ YZ
-96.0573 -95.2272 -103.8040 0.4772 -6.3454 1.6100

JOB |

Energies

Energy Value Units
SCF Done: -804.842211226 Eh
Zero-point correction 0.263364 Eh
Thermal correction to Energy 0.279024 Eh
Thermal correction to Enthalpy 0.279968 Eh
Thermal correction to Gibbs Free Energy 0.218167 Eh
Sum of electronic and zero-point Energies -804.578848 Eh
Sum of electronic and thermal Energies -804.563187 Eh
Sum of electronic and thermal Enthalpies -804.562243 Eh
Sum of electronic and thermal Free Energies -804.624044 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.6781 1.2007 1.3600 2.4713

Quadrupole moment

XX YY ZZ XY XZ YZ
-95.5314 -96.0608 -103.1489 1.3774 6.0006 -3.0148

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