GENERAL INFO

Title: 000271860
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/171715
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C21H22O5
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: -1188.06489248 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.8491 0.1639 2.4253 4.5525

Quadrupole moment

XX YY ZZ XY XZ YZ
-113.9499 -157.4123 -149.3025 -15.9707 -9.9447 -13.4569

JOB |

Energies

Energy Value Units
SCF Done: -1188.06490647 Eh
Zero-point correction 0.381476 Eh
Thermal correction to Energy 0.406972 Eh
Thermal correction to Enthalpy 0.407916 Eh
Thermal correction to Gibbs Free Energy 0.318701 Eh
Sum of electronic and zero-point Energies -1187.683431 Eh
Sum of electronic and thermal Energies -1187.657934 Eh
Sum of electronic and thermal Enthalpies -1187.656990 Eh
Sum of electronic and thermal Free Energies -1187.746206 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.8878 -2.0575 -1.1719 4.5521

Quadrupole moment

XX YY ZZ XY XZ YZ
-110.8143 -140.3360 -166.2457 -2.1023 -17.8400 -5.3085

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