GENERAL INFO

Title: 000058892
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/38065
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: -978.825804293 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.2158 2.6356 -0.2719 4.1668

Quadrupole moment

XX YY ZZ XY XZ YZ
-121.3697 -110.4508 -130.0978 8.8282 -8.9344 3.2056

JOB |

Energies

Energy Value Units
SCF Done: -978.825831639 Eh
Zero-point correction 0.372542 Eh
Thermal correction to Energy 0.395345 Eh
Thermal correction to Enthalpy 0.396289 Eh
Thermal correction to Gibbs Free Energy 0.317817 Eh
Sum of electronic and zero-point Energies -978.453290 Eh
Sum of electronic and thermal Energies -978.430487 Eh
Sum of electronic and thermal Enthalpies -978.429543 Eh
Sum of electronic and thermal Free Energies -978.508015 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.1254 -2.7259 0.4038 4.1667

Quadrupole moment

XX YY ZZ XY XZ YZ
-120.5531 -111.0171 -130.7106 -9.0801 8.7231 3.4505

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