GENERAL INFO

Title: 000168372
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/103130
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 18 H 25 N 1 O 4
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: -1055.15992201 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.4527 -1.4791 0.7699 2.2115

Quadrupole moment

XX YY ZZ XY XZ YZ
-126.9658 -119.7481 -137.2677 7.8386 9.9074 8.3355

JOB |

Energies

Energy Value Units
SCF Done: -1055.15992223 Eh
Zero-point correction 0.395788 Eh
Thermal correction to Energy 0.420001 Eh
Thermal correction to Enthalpy 0.420945 Eh
Thermal correction to Gibbs Free Energy 0.339662 Eh
Sum of electronic and zero-point Energies -1054.764134 Eh
Sum of electronic and thermal Energies -1054.739921 Eh
Sum of electronic and thermal Enthalpies -1054.738977 Eh
Sum of electronic and thermal Free Energies -1054.820260 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.9560 -0.6295 -0.8200 2.2123

Quadrupole moment

XX YY ZZ XY XZ YZ
-113.2978 -132.9176 -137.6766 0.1701 -10.9721 -5.1370

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