GENERAL INFO

Title: 000255807
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/156265
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C27H30O
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: -1120.55543512 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.1048 -0.0058 0.0027 6.1048

Quadrupole moment

XX YY ZZ XY XZ YZ
-172.6661 -152.6859 -165.0917 -0.0224 0.0122 -6.6638

JOB |

Energies

Energy Value Units
SCF Done: -1120.55526036 Eh
Zero-point correction 0.487061 Eh
Thermal correction to Energy 0.514253 Eh
Thermal correction to Enthalpy 0.515197 Eh
Thermal correction to Gibbs Free Energy 0.430363 Eh
Sum of electronic and zero-point Energies -1120.068199 Eh
Sum of electronic and thermal Energies -1120.041007 Eh
Sum of electronic and thermal Enthalpies -1120.040063 Eh
Sum of electronic and thermal Free Energies -1120.124897 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.1038 0.0002 -0.0001 6.1038

Quadrupole moment

XX YY ZZ XY XZ YZ
-170.6877 -151.4676 -166.3128 0.0029 -0.0040 -5.2752

Report data Creative Commons License
This HTML file Creative Commons License