GENERAL INFO

Title: 000252470
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/159214
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C21H22O4
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: -1112.87825650 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.2915 0.7592 -2.1726 2.6391

Quadrupole moment

XX YY ZZ XY XZ YZ
-112.3645 -141.1096 -146.0772 7.5828 -1.7325 7.6941

JOB |

Energies

Energy Value Units
SCF Done: -1112.87824376 Eh
Zero-point correction 0.376207 Eh
Thermal correction to Energy 0.400773 Eh
Thermal correction to Enthalpy 0.401717 Eh
Thermal correction to Gibbs Free Energy 0.320406 Eh
Sum of electronic and zero-point Energies -1112.502036 Eh
Sum of electronic and thermal Energies -1112.477471 Eh
Sum of electronic and thermal Enthalpies -1112.476527 Eh
Sum of electronic and thermal Free Energies -1112.557837 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.2729 0.1774 2.3061 2.6400

Quadrupole moment

XX YY ZZ XY XZ YZ
-112.8640 -137.0836 -149.8194 -7.5002 -4.0059 -5.1709

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