GENERAL INFO

Title: 000200342
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/120222
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 18 H 31 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: -908.508369273 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6693 0.4018 -2.1697 2.3058

Quadrupole moment

XX YY ZZ XY XZ YZ
-118.2066 -126.4379 -134.5453 1.1382 2.5694 0.6574

JOB |

Energies

Energy Value Units
SCF Done: -908.508445692 Eh
Zero-point correction 0.464724 Eh
Thermal correction to Energy 0.484697 Eh
Thermal correction to Enthalpy 0.485641 Eh
Thermal correction to Gibbs Free Energy 0.414794 Eh
Sum of electronic and zero-point Energies -908.043721 Eh
Sum of electronic and thermal Energies -908.023749 Eh
Sum of electronic and thermal Enthalpies -908.022805 Eh
Sum of electronic and thermal Free Energies -908.093652 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6124 0.4904 -2.1681 2.3057

Quadrupole moment

XX YY ZZ XY XZ YZ
-118.2022 -127.0900 -134.2094 2.0861 -1.5838 2.3864

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