GENERAL INFO

Title: 000150734
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/99761
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 21 H 16 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: -958.972126573 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3883 3.4475 -2.5558 4.3091

Quadrupole moment

XX YY ZZ XY XZ YZ
-107.8855 -143.6142 -120.7219 11.9020 -12.3636 1.0311

JOB |

Energies

Energy Value Units
SCF Done: -958.972097128 Eh
Zero-point correction 0.303796 Eh
Thermal correction to Energy 0.322674 Eh
Thermal correction to Enthalpy 0.323618 Eh
Thermal correction to Gibbs Free Energy 0.252581 Eh
Sum of electronic and zero-point Energies -958.668301 Eh
Sum of electronic and thermal Energies -958.649423 Eh
Sum of electronic and thermal Enthalpies -958.648479 Eh
Sum of electronic and thermal Free Energies -958.719516 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1852 3.8914 -1.8423 4.3095

Quadrupole moment

XX YY ZZ XY XZ YZ
-106.2289 -127.7212 -138.2023 -15.4573 4.1270 10.7181

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