GENERAL INFO

Title: 000136388
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/69664
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 20 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: -846.981713741 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8988 1.1182 0.3161 1.4690

Quadrupole moment

XX YY ZZ XY XZ YZ
-113.9835 -115.7579 -116.4740 -0.7343 1.4524 1.9265

JOB |

Energies

Energy Value Units
SCF Done: -846.981695381 Eh
Zero-point correction 0.316595 Eh
Thermal correction to Energy 0.334360 Eh
Thermal correction to Enthalpy 0.335304 Eh
Thermal correction to Gibbs Free Energy 0.270022 Eh
Sum of electronic and zero-point Energies -846.665101 Eh
Sum of electronic and thermal Energies -846.647335 Eh
Sum of electronic and thermal Enthalpies -846.646391 Eh
Sum of electronic and thermal Free Energies -846.711674 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8101 -1.1781 -0.3375 1.4690

Quadrupole moment

XX YY ZZ XY XZ YZ
-116.1295 -113.7967 -116.3566 -0.1080 -2.2939 -0.8005

Report data Creative Commons License
This HTML file Creative Commons License