GENERAL INFO

Title: 000049260
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/29887
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 18 H 24 N 2 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: -1034.21235892 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4408 1.1507 0.7328 1.4337

Quadrupole moment

XX YY ZZ XY XZ YZ
-140.0543 -142.5182 -142.1376 -7.1124 -4.3826 -0.6065

JOB |

Energies

Energy Value Units
SCF Done: -1034.21229241 Eh
Zero-point correction 0.390962 Eh
Thermal correction to Energy 0.413476 Eh
Thermal correction to Enthalpy 0.414420 Eh
Thermal correction to Gibbs Free Energy 0.335618 Eh
Sum of electronic and zero-point Energies -1033.821331 Eh
Sum of electronic and thermal Energies -1033.798816 Eh
Sum of electronic and thermal Enthalpies -1033.797872 Eh
Sum of electronic and thermal Free Energies -1033.876674 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4484 1.3024 0.3989 1.4340

Quadrupole moment

XX YY ZZ XY XZ YZ
-140.0657 -142.9941 -141.8362 -7.8379 -2.2823 -0.4222

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