GENERAL INFO

Title: 000058825
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/38115
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: -978.821958117 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.0483 -1.9508 0.8245 2.9464

Quadrupole moment

XX YY ZZ XY XZ YZ
-122.7378 -127.6749 -128.7368 -5.7520 2.9652 1.5624

JOB |

Energies

Energy Value Units
SCF Done: -978.821861727 Eh
Zero-point correction 0.374306 Eh
Thermal correction to Energy 0.394410 Eh
Thermal correction to Enthalpy 0.395354 Eh
Thermal correction to Gibbs Free Energy 0.324007 Eh
Sum of electronic and zero-point Energies -978.447556 Eh
Sum of electronic and thermal Energies -978.427451 Eh
Sum of electronic and thermal Enthalpies -978.426507 Eh
Sum of electronic and thermal Free Energies -978.497855 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.8884 -2.0367 0.9808 2.9456

Quadrupole moment

XX YY ZZ XY XZ YZ
-123.7566 -126.3857 -129.2470 -5.5524 3.5354 1.2152

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