GENERAL INFO

Title: 000058800
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/38164
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: -978.791271483 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.9953 0.0383 1.2484 4.1860

Quadrupole moment

XX YY ZZ XY XZ YZ
-123.6006 -122.1993 -130.9368 -3.1160 -2.0175 4.0760

JOB |

Energies

Energy Value Units
SCF Done: -978.791285235 Eh
Zero-point correction 0.372429 Eh
Thermal correction to Energy 0.393923 Eh
Thermal correction to Enthalpy 0.394867 Eh
Thermal correction to Gibbs Free Energy 0.319653 Eh
Sum of electronic and zero-point Energies -978.418856 Eh
Sum of electronic and thermal Energies -978.397362 Eh
Sum of electronic and thermal Enthalpies -978.396418 Eh
Sum of electronic and thermal Free Energies -978.471632 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.9901 -0.4672 -1.1764 4.1860

Quadrupole moment

XX YY ZZ XY XZ YZ
-125.6518 -123.0038 -129.4516 2.4808 1.2088 5.5432

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