GENERAL INFO

Title: 000265823
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/166344
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C24H26O4
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: -1229.45392980 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0018 0.0033 2.2728 2.2728

Quadrupole moment

XX YY ZZ XY XZ YZ
-64.5918 -170.2400 -157.8178 -14.1133 -0.1544 -0.3313

JOB |

Energies

Energy Value Units
SCF Done: -1229.45389494 Eh
Zero-point correction 0.437546 Eh
Thermal correction to Energy 0.464576 Eh
Thermal correction to Enthalpy 0.465520 Eh
Thermal correction to Gibbs Free Energy 0.373966 Eh
Sum of electronic and zero-point Energies -1229.016349 Eh
Sum of electronic and thermal Energies -1228.989319 Eh
Sum of electronic and thermal Enthalpies -1228.988375 Eh
Sum of electronic and thermal Free Energies -1229.079929 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0026 -2.2720 -0.0644 2.2729

Quadrupole moment

XX YY ZZ XY XZ YZ
-63.8712 -157.5371 -170.9690 0.1189 -11.0674 0.0302

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