GENERAL INFO

Title: 000264441
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/163026
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C27H24O
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: -1117.00852417 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6225 -0.4484 2.8594 2.9605

Quadrupole moment

XX YY ZZ XY XZ YZ
-139.0647 -153.6960 -167.7005 -3.8181 2.4880 -2.9797

JOB |

Energies

Energy Value Units
SCF Done: -1117.00847901 Eh
Zero-point correction 0.422139 Eh
Thermal correction to Energy 0.447295 Eh
Thermal correction to Enthalpy 0.448239 Eh
Thermal correction to Gibbs Free Energy 0.364562 Eh
Sum of electronic and zero-point Energies -1116.586340 Eh
Sum of electronic and thermal Energies -1116.561184 Eh
Sum of electronic and thermal Enthalpies -1116.560240 Eh
Sum of electronic and thermal Free Energies -1116.643917 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6805 0.9275 2.7280 2.9606

Quadrupole moment

XX YY ZZ XY XZ YZ
-138.9214 -153.3331 -168.3392 -3.6640 -1.1892 0.2800

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