GENERAL INFO

Title: 000243761
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/147459
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C21H30O3
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: -1042.51604311 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.1573 -1.5581 -1.5084 3.8303

Quadrupole moment

XX YY ZZ XY XZ YZ
-197.8180 -150.5011 -141.0792 9.3351 -12.4801 0.8717

JOB |

Energies

Energy Value Units
SCF Done: -1042.51604606 Eh
Zero-point correction 0.465946 Eh
Thermal correction to Energy 0.489189 Eh
Thermal correction to Enthalpy 0.490133 Eh
Thermal correction to Gibbs Free Energy 0.415152 Eh
Sum of electronic and zero-point Energies -1042.050100 Eh
Sum of electronic and thermal Energies -1042.026857 Eh
Sum of electronic and thermal Enthalpies -1042.025913 Eh
Sum of electronic and thermal Free Energies -1042.100894 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.1742 1.5178 1.5136 3.8302

Quadrupole moment

XX YY ZZ XY XZ YZ
-198.0202 -150.7142 -141.1877 -9.8594 12.7722 1.0579

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