GENERAL INFO

Title: 000054271
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/34885
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: -1071.25113129 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.4148 0.1115 2.1619 2.5861

Quadrupole moment

XX YY ZZ XY XZ YZ
-130.4119 -127.0746 -142.2530 -13.2284 2.4844 7.2460

JOB |

Energies

Energy Value Units
SCF Done: -1071.25116794 Eh
Zero-point correction 0.307932 Eh
Thermal correction to Energy 0.328255 Eh
Thermal correction to Enthalpy 0.329199 Eh
Thermal correction to Gibbs Free Energy 0.260074 Eh
Sum of electronic and zero-point Energies -1070.943236 Eh
Sum of electronic and thermal Energies -1070.922913 Eh
Sum of electronic and thermal Enthalpies -1070.921969 Eh
Sum of electronic and thermal Free Energies -1070.991094 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.4197 -0.0934 2.1595 2.5860

Quadrupole moment

XX YY ZZ XY XZ YZ
-130.6819 -126.9207 -141.9235 -13.1777 -2.2309 -7.3600

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