GENERAL INFO

Title: 000141248
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/73509
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 27 H 18 O 3
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: -1263.69396719 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.0031 -4.0852 -5.6079 7.2214

Quadrupole moment

XX YY ZZ XY XZ YZ
-135.5632 -184.5279 -168.9382 15.4460 3.5743 -2.4585

JOB |

Energies

Energy Value Units
SCF Done: -1263.69392684 Eh
Zero-point correction 0.364852 Eh
Thermal correction to Energy 0.389395 Eh
Thermal correction to Enthalpy 0.390339 Eh
Thermal correction to Gibbs Free Energy 0.306387 Eh
Sum of electronic and zero-point Energies -1263.329075 Eh
Sum of electronic and thermal Energies -1263.304532 Eh
Sum of electronic and thermal Enthalpies -1263.303588 Eh
Sum of electronic and thermal Free Energies -1263.387539 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.8904 4.3849 4.2171 7.2212

Quadrupole moment

XX YY ZZ XY XZ YZ
-130.3902 -188.5953 -170.4355 2.3560 2.1247 1.2113

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