GENERAL INFO

Title: 000237801
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/144275
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C23H24O3
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: -1115.02057338 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.4956 0.1754 -0.0797 2.5030

Quadrupole moment

XX YY ZZ XY XZ YZ
-127.6413 -148.3394 -144.0396 9.8625 5.5772 -3.1570

JOB |

Energies

Energy Value Units
SCF Done: -1115.02060063 Eh
Zero-point correction 0.408000 Eh
Thermal correction to Energy 0.432092 Eh
Thermal correction to Enthalpy 0.433036 Eh
Thermal correction to Gibbs Free Energy 0.352873 Eh
Sum of electronic and zero-point Energies -1114.612601 Eh
Sum of electronic and thermal Energies -1114.588509 Eh
Sum of electronic and thermal Enthalpies -1114.587565 Eh
Sum of electronic and thermal Free Energies -1114.667728 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.4936 0.2219 0.0051 2.5035

Quadrupole moment

XX YY ZZ XY XZ YZ
-127.4739 -146.0157 -146.6932 7.2349 8.6948 -3.9895

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