GENERAL INFO

Title: 000256239
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/192614
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C21H28O3
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: -1041.29992050 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1675 0.3641 -0.9150 1.5274

Quadrupole moment

XX YY ZZ XY XZ YZ
-176.3171 -144.5736 -136.6740 24.7903 0.6400 2.1159

JOB |

Energies

Energy Value Units
SCF Done: -1041.29996024 Eh
Zero-point correction 0.443477 Eh
Thermal correction to Energy 0.465093 Eh
Thermal correction to Enthalpy 0.466037 Eh
Thermal correction to Gibbs Free Energy 0.393605 Eh
Sum of electronic and zero-point Energies -1040.856484 Eh
Sum of electronic and thermal Energies -1040.834867 Eh
Sum of electronic and thermal Enthalpies -1040.833923 Eh
Sum of electronic and thermal Free Energies -1040.906355 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.1678 0.2794 0.9424 1.5265

Quadrupole moment

XX YY ZZ XY XZ YZ
-176.0006 -144.4750 -137.1917 -24.9801 -1.7695 -2.7580

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