GENERAL INFO

Title: 000224978
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/130630
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C27H20O3
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: -1264.91644473 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.7267 -0.9229 1.3239 5.9498

Quadrupole moment

XX YY ZZ XY XZ YZ
-150.2192 -163.6425 -166.3705 1.5417 -9.7300 5.0604

JOB |

Energies

Energy Value Units
SCF Done: -1264.91646596 Eh
Zero-point correction 0.389167 Eh
Thermal correction to Energy 0.412787 Eh
Thermal correction to Enthalpy 0.413732 Eh
Thermal correction to Gibbs Free Energy 0.335672 Eh
Sum of electronic and zero-point Energies -1264.527299 Eh
Sum of electronic and thermal Energies -1264.503678 Eh
Sum of electronic and thermal Enthalpies -1264.502734 Eh
Sum of electronic and thermal Free Energies -1264.580794 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.7446 0.8262 -1.3094 5.9496

Quadrupole moment

XX YY ZZ XY XZ YZ
-150.1422 -163.6791 -166.1650 -1.9424 9.5891 4.8824

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