GENERAL INFO

Title: 000060443
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/45575
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 18 H 23 N 1 O 3
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: -978.827664419 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.2091 -3.8724 -2.3095 5.0209

Quadrupole moment

XX YY ZZ XY XZ YZ
-100.5728 -123.7045 -133.2961 -6.4189 -3.1368 9.0287

JOB |

Energies

Energy Value Units
SCF Done: -978.827700710 Eh
Zero-point correction 0.373100 Eh
Thermal correction to Energy 0.395803 Eh
Thermal correction to Enthalpy 0.396748 Eh
Thermal correction to Gibbs Free Energy 0.317904 Eh
Sum of electronic and zero-point Energies -978.454601 Eh
Sum of electronic and thermal Energies -978.431897 Eh
Sum of electronic and thermal Enthalpies -978.430953 Eh
Sum of electronic and thermal Free Energies -978.509797 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.1669 4.5287 0.0635 5.0208

Quadrupole moment

XX YY ZZ XY XZ YZ
-100.3095 -118.7008 -138.7100 -6.8692 -0.7947 0.4450

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