GENERAL INFO

Title: 000242698
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/145849
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C21H24O6
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: -1264.38676114 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7476 -2.3482 -1.7193 3.0048

Quadrupole moment

XX YY ZZ XY XZ YZ
-126.4731 -153.0690 -162.8503 -3.1683 -11.9832 -4.3969

JOB |

Energies

Energy Value Units
SCF Done: -1264.38679534 Eh
Zero-point correction 0.407931 Eh
Thermal correction to Energy 0.434848 Eh
Thermal correction to Enthalpy 0.435792 Eh
Thermal correction to Gibbs Free Energy 0.350510 Eh
Sum of electronic and zero-point Energies -1263.978865 Eh
Sum of electronic and thermal Energies -1263.951948 Eh
Sum of electronic and thermal Enthalpies -1263.951004 Eh
Sum of electronic and thermal Free Energies -1264.036286 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7438 -2.3259 -1.7510 3.0048

Quadrupole moment

XX YY ZZ XY XZ YZ
-126.0801 -152.7950 -163.3500 -3.4641 -11.8006 -4.1412

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