GENERAL INFO

Title: 000118138
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/90368
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 21 H 28 O 3
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: -1041.30518379 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.8117 -0.7270 -0.6163 3.9290

Quadrupole moment

XX YY ZZ XY XZ YZ
-196.4124 -132.1946 -145.6342 -1.1072 -24.2952 -2.0826

JOB |

Energies

Energy Value Units
SCF Done: -1041.30520095 Eh
Zero-point correction 0.441921 Eh
Thermal correction to Energy 0.465193 Eh
Thermal correction to Enthalpy 0.466137 Eh
Thermal correction to Gibbs Free Energy 0.390069 Eh
Sum of electronic and zero-point Energies -1040.863280 Eh
Sum of electronic and thermal Energies -1040.840008 Eh
Sum of electronic and thermal Enthalpies -1040.839064 Eh
Sum of electronic and thermal Free Energies -1040.915132 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.8049 0.7742 0.6008 3.9291

Quadrupole moment

XX YY ZZ XY XZ YZ
-196.9119 -132.2604 -145.5574 2.0773 24.3751 -2.5418

Report data Creative Commons License
This HTML file Creative Commons License