GENERAL INFO

Title: 000281270
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/175996
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C20H22O4
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: -1074.84960827 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0001 0.0012 -2.9846 2.9846

Quadrupole moment

XX YY ZZ XY XZ YZ
-118.6204 -135.2288 -143.3344 11.0072 0.0053 0.0032

JOB |

Energies

Energy Value Units
SCF Done: -1074.84960263 Eh
Zero-point correction 0.371413 Eh
Thermal correction to Energy 0.395855 Eh
Thermal correction to Enthalpy 0.396799 Eh
Thermal correction to Gibbs Free Energy 0.309023 Eh
Sum of electronic and zero-point Energies -1074.478189 Eh
Sum of electronic and thermal Energies -1074.453748 Eh
Sum of electronic and thermal Enthalpies -1074.452804 Eh
Sum of electronic and thermal Free Energies -1074.540580 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0003 0.0006 2.9846 2.9846

Quadrupole moment

XX YY ZZ XY XZ YZ
-119.1149 -134.7329 -142.8619 -11.3648 0.0012 0.0011

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