GENERAL INFO

Title: 000045051
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/28429
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 16 H 21 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: -826.403342706 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7474 -5.8414 -0.4504 5.9062

Quadrupole moment

XX YY ZZ XY XZ YZ
-99.7805 -113.6510 -115.8473 -5.2142 0.8710 1.3519

JOB |

Energies

Energy Value Units
SCF Done: -826.403323987 Eh
Zero-point correction 0.337270 Eh
Thermal correction to Energy 0.354685 Eh
Thermal correction to Enthalpy 0.355629 Eh
Thermal correction to Gibbs Free Energy 0.291327 Eh
Sum of electronic and zero-point Energies -826.066054 Eh
Sum of electronic and thermal Energies -826.048639 Eh
Sum of electronic and thermal Enthalpies -826.047695 Eh
Sum of electronic and thermal Free Energies -826.111997 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2857 5.8963 0.1742 5.9058

Quadrupole moment

XX YY ZZ XY XZ YZ
-99.1209 -114.8280 -116.1121 -4.7316 -1.1906 -0.9407

Report data Creative Commons License
This HTML file Creative Commons License