GENERAL INFO

Title: 000133298
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/68461
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: -1013.03694053 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.6773 -1.8582 -2.2297 3.3523

Quadrupole moment

XX YY ZZ XY XZ YZ
-153.9271 -128.2492 -130.7807 -7.6610 1.2301 -4.2186

JOB |

Energies

Energy Value Units
SCF Done: -1013.03694786 Eh
Zero-point correction 0.376762 Eh
Thermal correction to Energy 0.399753 Eh
Thermal correction to Enthalpy 0.400697 Eh
Thermal correction to Gibbs Free Energy 0.322895 Eh
Sum of electronic and zero-point Energies -1012.660186 Eh
Sum of electronic and thermal Energies -1012.637195 Eh
Sum of electronic and thermal Enthalpies -1012.636250 Eh
Sum of electronic and thermal Free Energies -1012.714053 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.8888 -1.6237 -2.2438 3.3524

Quadrupole moment

XX YY ZZ XY XZ YZ
-151.5272 -129.8012 -130.7341 -10.4949 0.8156 -3.9769

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