GENERAL INFO

Title: 000115953
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/93673
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 18 H 23 N 3 O 2
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: -1013.02615703 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4045 -1.6735 1.1814 2.0880

Quadrupole moment

XX YY ZZ XY XZ YZ
-124.8722 -127.1482 -138.1046 7.0440 -2.3735 -0.7151

JOB |

Energies

Energy Value Units
SCF Done: -1013.02615581 Eh
Zero-point correction 0.380479 Eh
Thermal correction to Energy 0.402460 Eh
Thermal correction to Enthalpy 0.403404 Eh
Thermal correction to Gibbs Free Energy 0.326922 Eh
Sum of electronic and zero-point Energies -1012.645677 Eh
Sum of electronic and thermal Energies -1012.623696 Eh
Sum of electronic and thermal Enthalpies -1012.622752 Eh
Sum of electronic and thermal Free Energies -1012.699234 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3512 -1.5910 -1.3063 2.0884

Quadrupole moment

XX YY ZZ XY XZ YZ
-124.4575 -127.8829 -137.8667 -6.8689 -3.1135 1.4671

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