GENERAL INFO

Title: 000188643
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/117642
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: -978.828797190 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.3406 -2.2580 -0.3442 5.8086

Quadrupole moment

XX YY ZZ XY XZ YZ
-118.4971 -133.1963 -130.2605 1.7434 8.0373 4.6093

JOB |

Energies

Energy Value Units
SCF Done: -978.828695160 Eh
Zero-point correction 0.372003 Eh
Thermal correction to Energy 0.393647 Eh
Thermal correction to Enthalpy 0.394591 Eh
Thermal correction to Gibbs Free Energy 0.321465 Eh
Sum of electronic and zero-point Energies -978.456693 Eh
Sum of electronic and thermal Energies -978.435048 Eh
Sum of electronic and thermal Enthalpies -978.434104 Eh
Sum of electronic and thermal Free Energies -978.507231 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.4731 1.9400 -0.1361 5.8084

Quadrupole moment

XX YY ZZ XY XZ YZ
-115.7321 -132.5240 -131.2030 1.9889 -8.3448 -4.3740

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