GENERAL INFO

Title: 000230442
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/140806
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C19H14O4
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: -1032.02576545 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.5032 1.8214 -0.4784 4.8811

Quadrupole moment

XX YY ZZ XY XZ YZ
-139.8049 -129.9203 -125.1312 10.2065 -0.5676 0.6050

JOB |

Energies

Energy Value Units
SCF Done: -1032.02576107 Eh
Zero-point correction 0.279816 Eh
Thermal correction to Energy 0.297586 Eh
Thermal correction to Enthalpy 0.298530 Eh
Thermal correction to Gibbs Free Energy 0.235529 Eh
Sum of electronic and zero-point Energies -1031.745945 Eh
Sum of electronic and thermal Energies -1031.728175 Eh
Sum of electronic and thermal Enthalpies -1031.727231 Eh
Sum of electronic and thermal Free Energies -1031.790232 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.3582 2.1394 -0.4996 4.8806

Quadrupole moment

XX YY ZZ XY XZ YZ
-138.1650 -131.2025 -125.1419 10.5423 -0.6142 0.6811

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