GENERAL INFO

Title: 000105653
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/86682
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 18 H 23 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: -903.669024429 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.6556 0.6954 -1.7649 2.5178

Quadrupole moment

XX YY ZZ XY XZ YZ
-109.3639 -112.0777 -125.6153 0.9104 -2.7675 -1.4495

JOB |

Energies

Energy Value Units
SCF Done: -903.668996554 Eh
Zero-point correction 0.363563 Eh
Thermal correction to Energy 0.386910 Eh
Thermal correction to Enthalpy 0.387854 Eh
Thermal correction to Gibbs Free Energy 0.307108 Eh
Sum of electronic and zero-point Energies -903.305434 Eh
Sum of electronic and thermal Energies -903.282087 Eh
Sum of electronic and thermal Enthalpies -903.281143 Eh
Sum of electronic and thermal Free Energies -903.361889 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.6266 -0.9022 1.6964 2.5175

Quadrupole moment

XX YY ZZ XY XZ YZ
-109.6335 -112.1484 -126.1938 -1.2319 3.1527 0.0092

Report data Creative Commons License
This HTML file Creative Commons License