GENERAL INFO

Title: 000185626
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/110997
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 20 H 23 N 1 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: -1054.92630761 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0625 -1.4064 0.4499 1.8191

Quadrupole moment

XX YY ZZ XY XZ YZ
-120.2827 -127.5416 -142.8998 -0.6813 -5.9646 -0.5034

JOB |

Energies

Energy Value Units
SCF Done: -1054.92624060 Eh
Zero-point correction 0.385558 Eh
Thermal correction to Energy 0.408182 Eh
Thermal correction to Enthalpy 0.409126 Eh
Thermal correction to Gibbs Free Energy 0.334620 Eh
Sum of electronic and zero-point Energies -1054.540683 Eh
Sum of electronic and thermal Energies -1054.518059 Eh
Sum of electronic and thermal Enthalpies -1054.517115 Eh
Sum of electronic and thermal Free Energies -1054.591620 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9227 -1.5114 -0.4154 1.8188

Quadrupole moment

XX YY ZZ XY XZ YZ
-120.6611 -127.3348 -142.7048 1.3325 -6.3562 -0.3361

Report data Creative Commons License
This HTML file Creative Commons License