GENERAL INFO

Title: 000037437
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/25493
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 18 H 25 N 1 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: -904.903314909 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1629 -0.5866 -1.3935 1.5207

Quadrupole moment

XX YY ZZ XY XZ YZ
-108.6070 -126.2488 -127.7931 -3.3816 -7.1388 1.1825

JOB |

Energies

Energy Value Units
SCF Done: -904.903269420 Eh
Zero-point correction 0.394963 Eh
Thermal correction to Energy 0.415111 Eh
Thermal correction to Enthalpy 0.416055 Eh
Thermal correction to Gibbs Free Energy 0.342183 Eh
Sum of electronic and zero-point Energies -904.508307 Eh
Sum of electronic and thermal Energies -904.488159 Eh
Sum of electronic and thermal Enthalpies -904.487215 Eh
Sum of electronic and thermal Free Energies -904.561087 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1590 -0.8018 -1.2823 1.5207

Quadrupole moment

XX YY ZZ XY XZ YZ
-108.6035 -125.8847 -128.0772 -4.6379 -6.7854 0.9195

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