GENERAL INFO

Title: 000016432
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/10720
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 21 H 21 N 1 O 1
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: -941.461426491 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.9196 0.7580 -0.5076 2.1254

Quadrupole moment

XX YY ZZ XY XZ YZ
-125.8501 -119.4480 -132.9883 -1.2218 13.5527 5.3580

JOB |

Energies

Energy Value Units
SCF Done: -941.461425340 Eh
Zero-point correction 0.360808 Eh
Thermal correction to Energy 0.381003 Eh
Thermal correction to Enthalpy 0.381947 Eh
Thermal correction to Gibbs Free Energy 0.309891 Eh
Sum of electronic and zero-point Energies -941.100617 Eh
Sum of electronic and thermal Energies -941.080422 Eh
Sum of electronic and thermal Enthalpies -941.079478 Eh
Sum of electronic and thermal Free Energies -941.151534 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.9337 -0.7388 -0.4820 2.1254

Quadrupole moment

XX YY ZZ XY XZ YZ
-126.6169 -119.6944 -132.6314 -1.6178 -13.7340 -5.5002

Report data Creative Commons License
This HTML file Creative Commons License