GENERAL INFO

Title: 000235501
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/137286
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: -1042.49445504 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.8505 1.0405 -0.4517 2.1705

Quadrupole moment

XX YY ZZ XY XZ YZ
-200.7031 -136.2681 -145.4489 2.8833 -15.9028 -3.4711

JOB |

Energies

Energy Value Units
SCF Done: -1042.49443969 Eh
Zero-point correction 0.465965 Eh
Thermal correction to Energy 0.488935 Eh
Thermal correction to Enthalpy 0.489879 Eh
Thermal correction to Gibbs Free Energy 0.415221 Eh
Sum of electronic and zero-point Energies -1042.028474 Eh
Sum of electronic and thermal Energies -1042.005505 Eh
Sum of electronic and thermal Enthalpies -1042.004560 Eh
Sum of electronic and thermal Free Energies -1042.079219 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.8635 -1.0351 -0.4084 2.1705

Quadrupole moment

XX YY ZZ XY XZ YZ
-200.1126 -136.3334 -146.1821 3.0429 17.2521 3.3947

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