GENERAL INFO

Title: 000222800
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/132380
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C21H28O4
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: -1116.46394904 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.3493 1.3443 -2.5597 3.7254

Quadrupole moment

XX YY ZZ XY XZ YZ
-194.8840 -150.7641 -148.0949 10.3886 22.9670 1.5775

JOB |

Energies

Energy Value Units
SCF Done: -1116.46396747 Eh
Zero-point correction 0.446984 Eh
Thermal correction to Energy 0.470968 Eh
Thermal correction to Enthalpy 0.471912 Eh
Thermal correction to Gibbs Free Energy 0.395165 Eh
Sum of electronic and zero-point Energies -1116.016983 Eh
Sum of electronic and thermal Energies -1115.993000 Eh
Sum of electronic and thermal Enthalpies -1115.992055 Eh
Sum of electronic and thermal Free Energies -1116.068803 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.3699 1.3233 -2.5519 3.7255

Quadrupole moment

XX YY ZZ XY XZ YZ
-194.5569 -150.8140 -148.4497 10.9208 23.2603 1.3674

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