GENERAL INFO

Title: 000181204
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/106306
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 18 H 35 N 1 O 1
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: -835.762209246 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3986 -4.0417 -1.4869 4.3250

Quadrupole moment

XX YY ZZ XY XZ YZ
-129.1944 -132.7419 -127.5765 28.3646 13.1208 -2.7259

JOB |

Energies

Energy Value Units
SCF Done: -835.762117533 Eh
Zero-point correction 0.498429 Eh
Thermal correction to Energy 0.522795 Eh
Thermal correction to Enthalpy 0.523739 Eh
Thermal correction to Gibbs Free Energy 0.439148 Eh
Sum of electronic and zero-point Energies -835.263689 Eh
Sum of electronic and thermal Energies -835.239322 Eh
Sum of electronic and thermal Enthalpies -835.238378 Eh
Sum of electronic and thermal Free Energies -835.322970 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3866 -4.1881 1.0074 4.3248

Quadrupole moment

XX YY ZZ XY XZ YZ
-129.1797 -133.8883 -126.7432 31.6111 -5.0187 1.6028

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