GENERAL INFO

Title: 000202805
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/121093
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 21 H 18 O 1
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: -885.080331628 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5023 1.9993 -0.2823 2.0806

Quadrupole moment

XX YY ZZ XY XZ YZ
-106.4982 -127.2181 -135.5796 -1.6827 2.3743 7.2057

JOB |

Energies

Energy Value Units
SCF Done: -885.080372259 Eh
Zero-point correction 0.325107 Eh
Thermal correction to Energy 0.342897 Eh
Thermal correction to Enthalpy 0.343841 Eh
Thermal correction to Gibbs Free Energy 0.279766 Eh
Sum of electronic and zero-point Energies -884.755265 Eh
Sum of electronic and thermal Energies -884.737475 Eh
Sum of electronic and thermal Enthalpies -884.736531 Eh
Sum of electronic and thermal Free Energies -884.800607 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3864 -2.0225 -0.2994 2.0808

Quadrupole moment

XX YY ZZ XY XZ YZ
-106.7986 -126.6697 -135.7147 -2.6834 -2.6852 -6.9212

Report data Creative Commons License
This HTML file Creative Commons License