GENERAL INFO

Title: 000298632
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/187377
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C16H23NO2
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: -827.556332199 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.8565 0.9429 2.8425 4.8828

Quadrupole moment

XX YY ZZ XY XZ YZ
-112.1580 -114.8074 -117.5499 -2.6941 -5.8659 -0.9252

JOB |

Energies

Energy Value Units
SCF Done: -827.556282771 Eh
Zero-point correction 0.353665 Eh
Thermal correction to Energy 0.375138 Eh
Thermal correction to Enthalpy 0.376083 Eh
Thermal correction to Gibbs Free Energy 0.300582 Eh
Sum of electronic and zero-point Energies -827.202618 Eh
Sum of electronic and thermal Energies -827.181144 Eh
Sum of electronic and thermal Enthalpies -827.180200 Eh
Sum of electronic and thermal Free Energies -827.255701 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.4073 1.1110 1.7848 4.8830

Quadrupole moment

XX YY ZZ XY XZ YZ
-115.2172 -114.0735 -114.6716 -5.3748 -4.0327 -0.0104

Report data Creative Commons License
This HTML file Creative Commons License