GENERAL INFO

Title: 000245770
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/152187
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C21H20O5
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: -1186.81317636 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0211 1.2116 -1.7981 2.3967

Quadrupole moment

XX YY ZZ XY XZ YZ
-135.0709 -155.8361 -133.2077 5.6509 -3.8260 -3.7784

JOB |

Energies

Energy Value Units
SCF Done: -1186.81308697 Eh
Zero-point correction 0.359044 Eh
Thermal correction to Energy 0.383536 Eh
Thermal correction to Enthalpy 0.384480 Eh
Thermal correction to Gibbs Free Energy 0.302658 Eh
Sum of electronic and zero-point Energies -1186.454043 Eh
Sum of electronic and thermal Energies -1186.429551 Eh
Sum of electronic and thermal Enthalpies -1186.428607 Eh
Sum of electronic and thermal Free Energies -1186.510429 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1987 -2.0703 -0.1428 2.3966

Quadrupole moment

XX YY ZZ XY XZ YZ
-133.5576 -138.2640 -152.2310 5.3638 -0.1117 9.6072

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