GENERAL INFO

Title: 000240339
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/152562
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: -1041.29448191 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1467 -0.5356 0.8832 1.0433

Quadrupole moment

XX YY ZZ XY XZ YZ
-130.8177 -144.7628 -143.8968 19.3474 -4.6414 -0.8963

JOB |

Energies

Energy Value Units
SCF Done: -1041.29449208 Eh
Zero-point correction 0.443710 Eh
Thermal correction to Energy 0.466598 Eh
Thermal correction to Enthalpy 0.467543 Eh
Thermal correction to Gibbs Free Energy 0.391626 Eh
Sum of electronic and zero-point Energies -1040.850782 Eh
Sum of electronic and thermal Energies -1040.827894 Eh
Sum of electronic and thermal Enthalpies -1040.826949 Eh
Sum of electronic and thermal Free Energies -1040.902866 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1170 0.5096 -0.9029 1.0434

Quadrupole moment

XX YY ZZ XY XZ YZ
-130.5568 -144.6516 -144.0483 -19.1984 4.6149 -0.2976

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