GENERAL INFO

Title: 000202508
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/121263
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 20 H 19 N 1 O 2
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: -977.365849521 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.5505 -1.7494 -1.9777 3.0620

Quadrupole moment

XX YY ZZ XY XZ YZ
-114.6710 -124.9111 -127.9560 7.3896 4.0144 -0.6312

JOB |

Energies

Energy Value Units
SCF Done: -977.365793740 Eh
Zero-point correction 0.335034 Eh
Thermal correction to Energy 0.355933 Eh
Thermal correction to Enthalpy 0.356878 Eh
Thermal correction to Gibbs Free Energy 0.282978 Eh
Sum of electronic and zero-point Energies -977.030760 Eh
Sum of electronic and thermal Energies -977.009860 Eh
Sum of electronic and thermal Enthalpies -977.008916 Eh
Sum of electronic and thermal Free Energies -977.082816 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.5609 -1.7978 -1.9250 3.0617

Quadrupole moment

XX YY ZZ XY XZ YZ
-114.8861 -125.3423 -127.7944 7.0698 3.6161 -0.7647

Report data Creative Commons License
This HTML file Creative Commons License