GENERAL INFO

Title: 000202450
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/121253
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: -903.675754051 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.8564 0.3268 1.3065 4.0848

Quadrupole moment

XX YY ZZ XY XZ YZ
-114.5677 -121.3232 -121.3669 3.8885 -1.1496 -4.2300

JOB |

Energies

Energy Value Units
SCF Done: -903.675749750 Eh
Zero-point correction 0.368754 Eh
Thermal correction to Energy 0.389778 Eh
Thermal correction to Enthalpy 0.390722 Eh
Thermal correction to Gibbs Free Energy 0.315769 Eh
Sum of electronic and zero-point Energies -903.306995 Eh
Sum of electronic and thermal Energies -903.285972 Eh
Sum of electronic and thermal Enthalpies -903.285027 Eh
Sum of electronic and thermal Free Energies -903.359981 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.9083 0.4794 -1.0894 4.0855

Quadrupole moment

XX YY ZZ XY XZ YZ
-115.7403 -121.8386 -121.1237 -3.6662 -0.8099 3.9149

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