GENERAL INFO

Title: 000264254
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/163239
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C21H20O
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: -886.245113007 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0236 0.7135 1.1257 1.3330

Quadrupole moment

XX YY ZZ XY XZ YZ
-125.2524 -124.3738 -121.1663 2.5504 -0.8508 6.0759

JOB |

Energies

Energy Value Units
SCF Done: -886.245148723 Eh
Zero-point correction 0.345907 Eh
Thermal correction to Energy 0.364771 Eh
Thermal correction to Enthalpy 0.365715 Eh
Thermal correction to Gibbs Free Energy 0.294516 Eh
Sum of electronic and zero-point Energies -885.899242 Eh
Sum of electronic and thermal Energies -885.880377 Eh
Sum of electronic and thermal Enthalpies -885.879433 Eh
Sum of electronic and thermal Free Energies -885.950632 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1663 0.8641 -1.0009 1.3328

Quadrupole moment

XX YY ZZ XY XZ YZ
-125.8793 -121.7992 -123.1568 -1.7952 -2.2195 -5.9984

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