GENERAL INFO

Title: 000083827
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/55185
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: -978.849879969 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.2090 -0.1869 -3.6638 3.8627

Quadrupole moment

XX YY ZZ XY XZ YZ
-107.8634 -131.8991 -131.0572 -6.4733 0.5907 -6.7958

JOB |

Energies

Energy Value Units
SCF Done: -978.849816674 Eh
Zero-point correction 0.375484 Eh
Thermal correction to Energy 0.396283 Eh
Thermal correction to Enthalpy 0.397227 Eh
Thermal correction to Gibbs Free Energy 0.324494 Eh
Sum of electronic and zero-point Energies -978.474333 Eh
Sum of electronic and thermal Energies -978.453534 Eh
Sum of electronic and thermal Enthalpies -978.452590 Eh
Sum of electronic and thermal Free Energies -978.525323 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.3227 0.3963 3.6078 3.8630

Quadrupole moment

XX YY ZZ XY XZ YZ
-108.4296 -129.1130 -132.7120 8.1847 -0.9165 5.9900

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