GENERAL INFO

Title: 000127172
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/67753
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 21 H 20 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: -1111.70103902 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.2141 0.8734 1.6149 2.2011

Quadrupole moment

XX YY ZZ XY XZ YZ
-111.5977 -153.0838 -153.4469 10.6600 -8.6904 -0.1399

JOB |

Energies

Energy Value Units
SCF Done: -1111.70102233 Eh
Zero-point correction 0.357689 Eh
Thermal correction to Energy 0.379913 Eh
Thermal correction to Enthalpy 0.380857 Eh
Thermal correction to Gibbs Free Energy 0.307138 Eh
Sum of electronic and zero-point Energies -1111.343333 Eh
Sum of electronic and thermal Energies -1111.321109 Eh
Sum of electronic and thermal Enthalpies -1111.320165 Eh
Sum of electronic and thermal Free Energies -1111.393884 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.2363 -0.9209 -1.5713 2.2013

Quadrupole moment

XX YY ZZ XY XZ YZ
-111.2809 -153.2289 -152.7860 -10.3385 9.0659 -0.1574

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