GENERAL INFO

Title: 000288365
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/184251
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C21H30O4
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: -1117.67500124 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5208 -0.6970 -1.5817 1.8052

Quadrupole moment

XX YY ZZ XY XZ YZ
-143.3208 -174.0167 -139.2532 -7.9110 -3.2062 -2.8695

JOB |

Energies

Energy Value Units
SCF Done: -1117.67514117 Eh
Zero-point correction 0.467871 Eh
Thermal correction to Energy 0.493663 Eh
Thermal correction to Enthalpy 0.494607 Eh
Thermal correction to Gibbs Free Energy 0.413525 Eh
Sum of electronic and zero-point Energies -1117.207271 Eh
Sum of electronic and thermal Energies -1117.181479 Eh
Sum of electronic and thermal Enthalpies -1117.180534 Eh
Sum of electronic and thermal Free Energies -1117.261616 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5153 0.4064 1.6820 1.8055

Quadrupole moment

XX YY ZZ XY XZ YZ
-143.3972 -171.8410 -141.3255 7.4424 4.6247 -8.6424

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