GENERAL INFO

Title: 000283947
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/177926
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C25H24O
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: -1040.81904980 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0324 -0.1276 1.8378 1.8425

Quadrupole moment

XX YY ZZ XY XZ YZ
-140.1498 -146.0877 -149.1117 -2.0158 -3.2903 0.0014

JOB |

Energies

Energy Value Units
SCF Done: -1040.81899727 Eh
Zero-point correction 0.413104 Eh
Thermal correction to Energy 0.434992 Eh
Thermal correction to Enthalpy 0.435936 Eh
Thermal correction to Gibbs Free Energy 0.360487 Eh
Sum of electronic and zero-point Energies -1040.405893 Eh
Sum of electronic and thermal Energies -1040.384005 Eh
Sum of electronic and thermal Enthalpies -1040.383061 Eh
Sum of electronic and thermal Free Energies -1040.458510 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0051 0.3130 1.8159 1.8427

Quadrupole moment

XX YY ZZ XY XZ YZ
-140.3176 -145.9170 -148.9637 -1.9605 3.6212 -0.4841

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