GENERAL INFO

Title: 000124460
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/90869
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 21 H 18 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: -1110.49804376 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-7.0293 4.2327 -4.1124 9.1781

Quadrupole moment

XX YY ZZ XY XZ YZ
-117.5227 -125.3064 -147.0124 21.9860 -2.8832 4.0775

JOB |

Energies

Energy Value Units
SCF Done: -1110.49805049 Eh
Zero-point correction 0.329916 Eh
Thermal correction to Energy 0.353098 Eh
Thermal correction to Enthalpy 0.354043 Eh
Thermal correction to Gibbs Free Energy 0.274069 Eh
Sum of electronic and zero-point Energies -1110.168134 Eh
Sum of electronic and thermal Energies -1110.144952 Eh
Sum of electronic and thermal Enthalpies -1110.144008 Eh
Sum of electronic and thermal Free Energies -1110.223981 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.0089 -5.8056 3.7979 9.1780

Quadrupole moment

XX YY ZZ XY XZ YZ
-110.0080 -135.5225 -146.2114 -19.6994 1.2354 5.3348

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