GENERAL INFO

Title: 000286553
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/191160
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: -846.994277892 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.3435 -2.7149 0.1489 4.3095

Quadrupole moment

XX YY ZZ XY XZ YZ
-117.6291 -116.1922 -124.4187 14.5042 -6.1186 -2.4635

JOB |

Energies

Energy Value Units
SCF Done: -846.994237134 Eh
Zero-point correction 0.317648 Eh
Thermal correction to Energy 0.335243 Eh
Thermal correction to Enthalpy 0.336188 Eh
Thermal correction to Gibbs Free Energy 0.270331 Eh
Sum of electronic and zero-point Energies -846.676590 Eh
Sum of electronic and thermal Energies -846.658994 Eh
Sum of electronic and thermal Enthalpies -846.658050 Eh
Sum of electronic and thermal Free Energies -846.723906 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.4121 -2.4919 0.8466 4.3092

Quadrupole moment

XX YY ZZ XY XZ YZ
-118.1862 -114.8039 -125.2253 -15.5412 0.2490 -0.8666

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