GENERAL INFO

Title: 000002543
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/191
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 21 H 26 O 2
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: -965.012120879 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9963 1.1382 1.1114 1.8771

Quadrupole moment

XX YY ZZ XY XZ YZ
-124.6875 -123.1224 -143.3166 5.4490 0.0354 -0.8682

JOB |

Energies

Energy Value Units
SCF Done: -965.012126070 Eh
Zero-point correction 0.413068 Eh
Thermal correction to Energy 0.436669 Eh
Thermal correction to Enthalpy 0.437613 Eh
Thermal correction to Gibbs Free Energy 0.357854 Eh
Sum of electronic and zero-point Energies -964.599058 Eh
Sum of electronic and thermal Energies -964.575457 Eh
Sum of electronic and thermal Enthalpies -964.574513 Eh
Sum of electronic and thermal Free Energies -964.654272 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9816 -1.1648 1.0969 1.8771

Quadrupole moment

XX YY ZZ XY XZ YZ
-125.0892 -122.9920 -143.3262 5.2806 0.1730 1.1417

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