GENERAL INFO

Title: 000264257
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/163348
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C26H20O2
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: -1151.69661000 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0809 -3.2114 4.5875 5.7032

Quadrupole moment

XX YY ZZ XY XZ YZ
-141.0941 -155.1841 -163.5467 -8.2731 -1.9026 4.8439

JOB |

Energies

Energy Value Units
SCF Done: -1151.69660802 Eh
Zero-point correction 0.376348 Eh
Thermal correction to Energy 0.400086 Eh
Thermal correction to Enthalpy 0.401030 Eh
Thermal correction to Gibbs Free Energy 0.322048 Eh
Sum of electronic and zero-point Energies -1151.320260 Eh
Sum of electronic and thermal Energies -1151.296522 Eh
Sum of electronic and thermal Enthalpies -1151.295578 Eh
Sum of electronic and thermal Free Energies -1151.374560 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.0491 4.3105 -3.1225 5.7034

Quadrupole moment

XX YY ZZ XY XZ YZ
-142.6959 -156.4591 -160.3128 9.7351 2.1270 6.0603

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