GENERAL INFO

Title: 000283911
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/177948
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C21H28O2
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: -966.157515561 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 -4.2742 0.8178 4.3517

Quadrupole moment

XX YY ZZ XY XZ YZ
-120.5042 -153.6389 -136.8401 0.0002 0.0001 1.5174

JOB |

Energies

Energy Value Units
SCF Done: -966.157518832 Eh
Zero-point correction 0.437224 Eh
Thermal correction to Energy 0.459439 Eh
Thermal correction to Enthalpy 0.460383 Eh
Thermal correction to Gibbs Free Energy 0.388883 Eh
Sum of electronic and zero-point Energies -965.720295 Eh
Sum of electronic and thermal Energies -965.698080 Eh
Sum of electronic and thermal Enthalpies -965.697135 Eh
Sum of electronic and thermal Free Energies -965.768635 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 4.2565 -0.9062 4.3519

Quadrupole moment

XX YY ZZ XY XZ YZ
-120.5040 -154.0147 -136.8018 0.0000 0.0000 1.6573

Report data Creative Commons License
This HTML file Creative Commons License