GENERAL INFO

Title: 000278624
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/176917
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C27H24O2
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: -1192.10923915 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0117 0.1171 -0.0092 0.1181

Quadrupole moment

XX YY ZZ XY XZ YZ
-168.1568 -152.5189 -160.1915 0.2749 4.8596 -0.1240

JOB |

Energies

Energy Value Units
SCF Done: -1192.10935316 Eh
Zero-point correction 0.426928 Eh
Thermal correction to Energy 0.451091 Eh
Thermal correction to Enthalpy 0.452035 Eh
Thermal correction to Gibbs Free Energy 0.369623 Eh
Sum of electronic and zero-point Energies -1191.682425 Eh
Sum of electronic and thermal Energies -1191.658262 Eh
Sum of electronic and thermal Enthalpies -1191.657318 Eh
Sum of electronic and thermal Free Energies -1191.739730 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0131 0.1168 0.0075 0.1178

Quadrupole moment

XX YY ZZ XY XZ YZ
-167.6495 -152.5155 -160.7006 -0.1122 5.2373 0.0174

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