GENERAL INFO

Title: 000133370
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/68408
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 23 H 26 O 4
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: -1191.40567728 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.1485 -5.3988 -1.9162 6.1184

Quadrupole moment

XX YY ZZ XY XZ YZ
-118.1892 -169.1915 -160.2096 -3.8334 -5.0428 -0.5708

JOB |

Energies

Energy Value Units
SCF Done: -1191.40564979 Eh
Zero-point correction 0.434305 Eh
Thermal correction to Energy 0.460109 Eh
Thermal correction to Enthalpy 0.461053 Eh
Thermal correction to Gibbs Free Energy 0.371438 Eh
Sum of electronic and zero-point Energies -1190.971345 Eh
Sum of electronic and thermal Energies -1190.945541 Eh
Sum of electronic and thermal Enthalpies -1190.944597 Eh
Sum of electronic and thermal Free Energies -1191.034212 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.9089 -5.2342 -2.5281 6.1181

Quadrupole moment

XX YY ZZ XY XZ YZ
-116.9656 -170.8292 -160.7109 -0.1105 -4.4216 -2.3749

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