GENERAL INFO

Title: 000260375
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/159553
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C20H16O
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: -845.821387772 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1636 -1.6530 -0.8353 1.8593

Quadrupole moment

XX YY ZZ XY XZ YZ
-115.3754 -112.9745 -115.4986 0.0082 -0.0233 4.1475

JOB |

Energies

Energy Value Units
SCF Done: -845.821321069 Eh
Zero-point correction 0.295496 Eh
Thermal correction to Energy 0.310994 Eh
Thermal correction to Enthalpy 0.311938 Eh
Thermal correction to Gibbs Free Energy 0.252981 Eh
Sum of electronic and zero-point Energies -845.525825 Eh
Sum of electronic and thermal Energies -845.510327 Eh
Sum of electronic and thermal Enthalpies -845.509383 Eh
Sum of electronic and thermal Free Energies -845.568340 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0211 1.3205 -0.8176 1.8587

Quadrupole moment

XX YY ZZ XY XZ YZ
-114.1541 -114.0546 -115.5856 -1.2684 2.8112 -3.0388

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