GENERAL INFO

Title: 000219726
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/128673
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C27H22O8
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: -1641.82518115 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.3021 -3.5764 3.0028 4.8480

Quadrupole moment

XX YY ZZ XY XZ YZ
-169.9028 -188.8752 -199.5542 -5.5112 -1.6699 3.1482

JOB |

Energies

Energy Value Units
SCF Done: -1641.82510455 Eh
Zero-point correction 0.432411 Eh
Thermal correction to Energy 0.462161 Eh
Thermal correction to Enthalpy 0.463106 Eh
Thermal correction to Gibbs Free Energy 0.364646 Eh
Sum of electronic and zero-point Energies -1641.392693 Eh
Sum of electronic and thermal Energies -1641.362943 Eh
Sum of electronic and thermal Enthalpies -1641.361999 Eh
Sum of electronic and thermal Free Energies -1641.460458 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.4887 3.9496 2.3840 4.8476

Quadrupole moment

XX YY ZZ XY XZ YZ
-170.3834 -188.8266 -198.1904 -5.8493 2.4547 -4.5325

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