GENERAL INFO

Title: 000014414
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/9339
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 18 H 25 N 3 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: -1089.46550522 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2301 -0.9599 -0.4804 1.0978

Quadrupole moment

XX YY ZZ XY XZ YZ
-133.1408 -142.7659 -150.9810 6.7283 -8.0997 -4.1866

JOB |

Energies

Energy Value Units
SCF Done: -1089.46553920 Eh
Zero-point correction 0.406386 Eh
Thermal correction to Energy 0.431024 Eh
Thermal correction to Enthalpy 0.431968 Eh
Thermal correction to Gibbs Free Energy 0.349958 Eh
Sum of electronic and zero-point Energies -1089.059153 Eh
Sum of electronic and thermal Energies -1089.034515 Eh
Sum of electronic and thermal Enthalpies -1089.033571 Eh
Sum of electronic and thermal Free Energies -1089.115581 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2452 0.9915 0.4037 1.0982

Quadrupole moment

XX YY ZZ XY XZ YZ
-133.5764 -143.1500 -150.1925 -6.3721 8.5511 -5.0461

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