GENERAL INFO

Title: 000290895
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/182315
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C15H14O5
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: -954.922979910 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.0717 -9.3425 -0.9669 9.8820

Quadrupole moment

XX YY ZZ XY XZ YZ
-99.8079 -127.7994 -114.8658 -15.8103 -1.8524 -2.0229

JOB |

Energies

Energy Value Units
SCF Done: -954.923003358 Eh
Zero-point correction 0.257983 Eh
Thermal correction to Energy 0.276082 Eh
Thermal correction to Enthalpy 0.277026 Eh
Thermal correction to Gibbs Free Energy 0.212588 Eh
Sum of electronic and zero-point Energies -954.665020 Eh
Sum of electronic and thermal Energies -954.646921 Eh
Sum of electronic and thermal Enthalpies -954.645977 Eh
Sum of electronic and thermal Free Energies -954.710415 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.5408 9.2253 0.0656 9.8817

Quadrupole moment

XX YY ZZ XY XZ YZ
-101.6705 -125.5349 -114.5785 -17.3364 0.2797 0.6173

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