GENERAL INFO

Title: 000232967
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/135741
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C20H18O
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: -847.020739647 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.0595 1.2005 1.0701 2.6130

Quadrupole moment

XX YY ZZ XY XZ YZ
-115.9767 -119.0348 -115.8832 -9.1274 8.1997 3.2468

JOB |

Energies

Energy Value Units
SCF Done: -847.020742739 Eh
Zero-point correction 0.318366 Eh
Thermal correction to Energy 0.335545 Eh
Thermal correction to Enthalpy 0.336489 Eh
Thermal correction to Gibbs Free Energy 0.272434 Eh
Sum of electronic and zero-point Energies -846.702377 Eh
Sum of electronic and thermal Energies -846.685198 Eh
Sum of electronic and thermal Enthalpies -846.684254 Eh
Sum of electronic and thermal Free Energies -846.748309 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.1493 -1.3635 0.5925 2.6134

Quadrupole moment

XX YY ZZ XY XZ YZ
-114.4270 -117.3008 -119.3274 -6.8965 -9.4707 -4.1518

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