GENERAL INFO

Title: 000030303
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/20943
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 18 H 29 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: -907.257019248 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.5461 -1.4409 2.4843 3.2617

Quadrupole moment

XX YY ZZ XY XZ YZ
-114.5453 -122.6990 -138.4135 1.2381 11.0839 0.8908

JOB |

Energies

Energy Value Units
SCF Done: -907.257005386 Eh
Zero-point correction 0.432554 Eh
Thermal correction to Energy 0.457026 Eh
Thermal correction to Enthalpy 0.457971 Eh
Thermal correction to Gibbs Free Energy 0.375486 Eh
Sum of electronic and zero-point Energies -906.824451 Eh
Sum of electronic and thermal Energies -906.799979 Eh
Sum of electronic and thermal Enthalpies -906.799035 Eh
Sum of electronic and thermal Free Energies -906.881519 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.9203 1.7827 1.9422 3.2615

Quadrupole moment

XX YY ZZ XY XZ YZ
-115.4657 -123.2431 -137.7612 -4.5808 -11.3490 -3.4990

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