GENERAL INFO

Title: 000246630
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/151591
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C19H20O3
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: -960.460884984 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4736 3.5742 -3.0271 4.7077

Quadrupole moment

XX YY ZZ XY XZ YZ
-112.8176 -126.6866 -131.4120 6.2656 -7.7485 8.1117

JOB |

Energies

Energy Value Units
SCF Done: -960.460954342 Eh
Zero-point correction 0.337265 Eh
Thermal correction to Energy 0.359333 Eh
Thermal correction to Enthalpy 0.360277 Eh
Thermal correction to Gibbs Free Energy 0.285395 Eh
Sum of electronic and zero-point Energies -960.123689 Eh
Sum of electronic and thermal Energies -960.101621 Eh
Sum of electronic and thermal Enthalpies -960.100677 Eh
Sum of electronic and thermal Free Energies -960.175559 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6094 -3.7498 2.7804 4.7078

Quadrupole moment

XX YY ZZ XY XZ YZ
-112.2456 -127.9673 -130.9953 -6.3304 6.8472 8.8772

Report data Creative Commons License
This HTML file Creative Commons License