GENERAL INFO

Title: 000179135
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/110308
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 21 H 18 O 2
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: -960.171425625 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.9591 -0.0814 1.3095 2.3579

Quadrupole moment

XX YY ZZ XY XZ YZ
-128.5453 -121.6786 -136.1670 3.1740 -8.5154 3.4381

JOB |

Energies

Energy Value Units
SCF Done: -960.171442259 Eh
Zero-point correction 0.325013 Eh
Thermal correction to Energy 0.344727 Eh
Thermal correction to Enthalpy 0.345671 Eh
Thermal correction to Gibbs Free Energy 0.275962 Eh
Sum of electronic and zero-point Energies -959.846429 Eh
Sum of electronic and thermal Energies -959.826715 Eh
Sum of electronic and thermal Enthalpies -959.825771 Eh
Sum of electronic and thermal Free Energies -959.895480 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.0146 -0.2440 -1.2010 2.3581

Quadrupole moment

XX YY ZZ XY XZ YZ
-129.4178 -120.7639 -135.7826 -1.4541 9.1626 0.5708

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