GENERAL INFO

Title: 000188168
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/118011
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: -978.861131614 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2021 0.5778 -0.2555 0.6633

Quadrupole moment

XX YY ZZ XY XZ YZ
-115.5193 -121.9224 -130.3377 2.3603 2.5021 0.1880

JOB |

Energies

Energy Value Units
SCF Done: -978.861113826 Eh
Zero-point correction 0.374459 Eh
Thermal correction to Energy 0.395161 Eh
Thermal correction to Enthalpy 0.396105 Eh
Thermal correction to Gibbs Free Energy 0.323067 Eh
Sum of electronic and zero-point Energies -978.486655 Eh
Sum of electronic and thermal Energies -978.465953 Eh
Sum of electronic and thermal Enthalpies -978.465009 Eh
Sum of electronic and thermal Free Energies -978.538046 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2067 0.5866 0.2300 0.6631

Quadrupole moment

XX YY ZZ XY XZ YZ
-115.3107 -121.9654 -130.4750 -2.1769 2.3007 -0.5953

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