GENERAL INFO

Title: 000252721
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/158967
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C20H14O2
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: -919.792403870 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4820 -1.9175 -0.9727 2.2035

Quadrupole moment

XX YY ZZ XY XZ YZ
-105.6857 -121.4190 -126.6306 5.6087 -6.1898 0.2362

JOB |

Energies

Energy Value Units
SCF Done: -919.792398945 Eh
Zero-point correction 0.277832 Eh
Thermal correction to Energy 0.294845 Eh
Thermal correction to Enthalpy 0.295789 Eh
Thermal correction to Gibbs Free Energy 0.233607 Eh
Sum of electronic and zero-point Energies -919.514567 Eh
Sum of electronic and thermal Energies -919.497554 Eh
Sum of electronic and thermal Enthalpies -919.496610 Eh
Sum of electronic and thermal Free Energies -919.558792 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3644 1.9851 0.8852 2.2039

Quadrupole moment

XX YY ZZ XY XZ YZ
-103.8287 -121.9064 -127.7178 -3.6157 4.3063 0.9606

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