GENERAL INFO

Title: 000042981
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/29583
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: -835.757211812 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7007 4.0646 -1.1726 4.2879

Quadrupole moment

XX YY ZZ XY XZ YZ
-116.8497 -133.8662 -127.4484 -18.0951 7.6452 2.1260

JOB |

Energies

Energy Value Units
SCF Done: -835.757148218 Eh
Zero-point correction 0.499692 Eh
Thermal correction to Energy 0.523303 Eh
Thermal correction to Enthalpy 0.524247 Eh
Thermal correction to Gibbs Free Energy 0.442782 Eh
Sum of electronic and zero-point Energies -835.257456 Eh
Sum of electronic and thermal Energies -835.233845 Eh
Sum of electronic and thermal Enthalpies -835.232901 Eh
Sum of electronic and thermal Free Energies -835.314366 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7000 -4.1125 -0.9928 4.2881

Quadrupole moment

XX YY ZZ XY XZ YZ
-116.6721 -134.1850 -127.2426 -18.9766 -6.9959 -1.8116

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