GENERAL INFO

Title: 000179954
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/109799
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 21 H 16 O 3
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: -1034.12153780 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.8445 0.7488 1.0193 3.1130

Quadrupole moment

XX YY ZZ XY XZ YZ
-114.4034 -128.3246 -135.3430 -7.5294 -2.8796 3.0757

JOB |

Energies

Energy Value Units
SCF Done: -1034.12162880 Eh
Zero-point correction 0.307255 Eh
Thermal correction to Energy 0.327567 Eh
Thermal correction to Enthalpy 0.328511 Eh
Thermal correction to Gibbs Free Energy 0.257886 Eh
Sum of electronic and zero-point Energies -1033.814374 Eh
Sum of electronic and thermal Energies -1033.794062 Eh
Sum of electronic and thermal Enthalpies -1033.793118 Eh
Sum of electronic and thermal Free Energies -1033.863743 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.7747 -1.0851 0.8997 3.1122

Quadrupole moment

XX YY ZZ XY XZ YZ
-115.7584 -126.4140 -136.1727 -8.6901 1.4438 -2.0015

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