GENERAL INFO

Title: 000223858
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/131561
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C28H20O
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: -1152.65091463 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0016 1.1968 -0.1666 1.2084

Quadrupole moment

XX YY ZZ XY XZ YZ
-148.3414 -149.4911 -167.0995 0.4972 4.2810 -2.7801

JOB |

Energies

Energy Value Units
SCF Done: -1152.65082928 Eh
Zero-point correction 0.386324 Eh
Thermal correction to Energy 0.409288 Eh
Thermal correction to Enthalpy 0.410232 Eh
Thermal correction to Gibbs Free Energy 0.331628 Eh
Sum of electronic and zero-point Energies -1152.264506 Eh
Sum of electronic and thermal Energies -1152.241541 Eh
Sum of electronic and thermal Enthalpies -1152.240597 Eh
Sum of electronic and thermal Free Energies -1152.319201 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0002 1.2084 -0.0113 1.2084

Quadrupole moment

XX YY ZZ XY XZ YZ
-147.8172 -149.0555 -168.0497 0.1431 2.8677 0.0963

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