GENERAL INFO

Title: 000043676
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/28168
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 20 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: -1071.29878479 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.7073 0.4253 0.4121 2.7713

Quadrupole moment

XX YY ZZ XY XZ YZ
-132.3318 -134.0491 -140.7236 0.7211 -2.4280 2.3192

JOB |

Energies

Energy Value Units
SCF Done: -1071.29877719 Eh
Zero-point correction 0.310947 Eh
Thermal correction to Energy 0.329514 Eh
Thermal correction to Enthalpy 0.330459 Eh
Thermal correction to Gibbs Free Energy 0.265766 Eh
Sum of electronic and zero-point Energies -1070.987830 Eh
Sum of electronic and thermal Energies -1070.969263 Eh
Sum of electronic and thermal Enthalpies -1070.968319 Eh
Sum of electronic and thermal Free Energies -1071.033011 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.7122 -0.4066 0.3978 2.7712

Quadrupole moment

XX YY ZZ XY XZ YZ
-131.2284 -134.1119 -140.6199 0.8561 2.3493 -2.4147

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