GENERAL INFO

Title: 000020185
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/15114
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 26 H 24 O 3
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: -1229.14213459 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6659 -1.2610 1.1478 1.8305

Quadrupole moment

XX YY ZZ XY XZ YZ
-170.5514 -150.9736 -169.6322 -10.6493 -6.2446 -3.4499

JOB |

Energies

Energy Value Units
SCF Done: -1229.14212301 Eh
Zero-point correction 0.425677 Eh
Thermal correction to Energy 0.451322 Eh
Thermal correction to Enthalpy 0.452267 Eh
Thermal correction to Gibbs Free Energy 0.367648 Eh
Sum of electronic and zero-point Energies -1228.716446 Eh
Sum of electronic and thermal Energies -1228.690801 Eh
Sum of electronic and thermal Enthalpies -1228.689857 Eh
Sum of electronic and thermal Free Energies -1228.774475 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4696 -1.2492 1.2524 1.8302

Quadrupole moment

XX YY ZZ XY XZ YZ
-173.7528 -148.6394 -168.7820 -7.4717 -5.9325 -3.9885

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