GENERAL INFO

Title: 000200294
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/120258
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 18 H 27 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: -906.088972549 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1807 -0.8812 -1.6991 1.9226

Quadrupole moment

XX YY ZZ XY XZ YZ
-133.9023 -127.2861 -122.4587 -0.6316 -10.7113 0.9480

JOB |

Energies

Energy Value Units
SCF Done: -906.088872905 Eh
Zero-point correction 0.412461 Eh
Thermal correction to Energy 0.434354 Eh
Thermal correction to Enthalpy 0.435298 Eh
Thermal correction to Gibbs Free Energy 0.359842 Eh
Sum of electronic and zero-point Energies -905.676412 Eh
Sum of electronic and thermal Energies -905.654519 Eh
Sum of electronic and thermal Enthalpies -905.653575 Eh
Sum of electronic and thermal Free Energies -905.729031 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1955 -0.3342 -1.8826 1.9220

Quadrupole moment

XX YY ZZ XY XZ YZ
-132.3894 -128.0968 -123.2403 6.9667 8.8917 1.2444

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