GENERAL INFO

Title: 000208528
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/122028
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 20 H 22 N 2 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: -1109.00833568 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.3324 0.0579 0.2160 1.3510

Quadrupole moment

XX YY ZZ XY XZ YZ
-141.0342 -153.1066 -132.2401 -6.4923 11.1813 4.4391

JOB |

Energies

Energy Value Units
SCF Done: -1109.00829416 Eh
Zero-point correction 0.378962 Eh
Thermal correction to Energy 0.402844 Eh
Thermal correction to Enthalpy 0.403788 Eh
Thermal correction to Gibbs Free Energy 0.322299 Eh
Sum of electronic and zero-point Energies -1108.629332 Eh
Sum of electronic and thermal Energies -1108.605451 Eh
Sum of electronic and thermal Enthalpies -1108.604506 Eh
Sum of electronic and thermal Free Energies -1108.685996 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.3383 -0.1833 -0.0216 1.3509

Quadrupole moment

XX YY ZZ XY XZ YZ
-137.1761 -142.2943 -146.1788 2.3925 -12.0937 -11.2503

Report data Creative Commons License
This HTML file Creative Commons License