GENERAL INFO

Title: 000188640
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/117648
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: -978.814890056 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.9389 -2.4370 -2.5516 6.9080

Quadrupole moment

XX YY ZZ XY XZ YZ
-122.0822 -143.1129 -122.2798 -3.5702 -4.2496 -0.0684

JOB |

Energies

Energy Value Units
SCF Done: -978.814882513 Eh
Zero-point correction 0.372564 Eh
Thermal correction to Energy 0.394420 Eh
Thermal correction to Enthalpy 0.395364 Eh
Thermal correction to Gibbs Free Energy 0.320537 Eh
Sum of electronic and zero-point Energies -978.442318 Eh
Sum of electronic and thermal Energies -978.420463 Eh
Sum of electronic and thermal Enthalpies -978.419519 Eh
Sum of electronic and thermal Free Energies -978.494346 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.0684 2.0970 -2.5486 6.9079

Quadrupole moment

XX YY ZZ XY XZ YZ
-119.7812 -142.8572 -122.3570 -4.7960 3.6495 -0.2370

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