GENERAL INFO

Title: 000073548
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/43811
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 20 H 22 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: -1074.77808400 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.2609 1.0577 0.1014 2.4981

Quadrupole moment

XX YY ZZ XY XZ YZ
-129.6027 -122.5901 -142.8405 17.8134 8.0065 6.4003

JOB |

Energies

Energy Value Units
SCF Done: -1074.77808353 Eh
Zero-point correction 0.369993 Eh
Thermal correction to Energy 0.393952 Eh
Thermal correction to Enthalpy 0.394896 Eh
Thermal correction to Gibbs Free Energy 0.315524 Eh
Sum of electronic and zero-point Energies -1074.408090 Eh
Sum of electronic and thermal Energies -1074.384131 Eh
Sum of electronic and thermal Enthalpies -1074.383187 Eh
Sum of electronic and thermal Free Energies -1074.462560 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.2720 -1.0374 -0.0473 2.4980

Quadrupole moment

XX YY ZZ XY XZ YZ
-130.2075 -121.7236 -143.1371 -17.8881 -7.3395 5.9509

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