GENERAL INFO

Title: 000275083
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/192208
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C18H16O4
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: -995.145275307 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6065 -1.9256 -0.3673 2.0519

Quadrupole moment

XX YY ZZ XY XZ YZ
-100.0214 -119.7341 -128.1070 12.8161 0.1842 3.1700

JOB |

Energies

Energy Value Units
SCF Done: -995.145266288 Eh
Zero-point correction 0.293703 Eh
Thermal correction to Energy 0.313786 Eh
Thermal correction to Enthalpy 0.314730 Eh
Thermal correction to Gibbs Free Energy 0.239304 Eh
Sum of electronic and zero-point Energies -994.851564 Eh
Sum of electronic and thermal Energies -994.831481 Eh
Sum of electronic and thermal Enthalpies -994.830536 Eh
Sum of electronic and thermal Free Energies -994.905962 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7759 -1.8129 -0.5685 2.0523

Quadrupole moment

XX YY ZZ XY XZ YZ
-97.7713 -122.3718 -127.3775 10.8963 1.7583 3.7678

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