GENERAL INFO

Title: 000185714
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/110949
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: -835.747438103 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9380 -1.9472 3.2829 3.9305

Quadrupole moment

XX YY ZZ XY XZ YZ
-136.3502 -132.3156 -123.9766 -16.7459 35.7663 2.1203

JOB |

Energies

Energy Value Units
SCF Done: -835.747384621 Eh
Zero-point correction 0.495997 Eh
Thermal correction to Energy 0.522438 Eh
Thermal correction to Enthalpy 0.523383 Eh
Thermal correction to Gibbs Free Energy 0.433222 Eh
Sum of electronic and zero-point Energies -835.251387 Eh
Sum of electronic and thermal Energies -835.224946 Eh
Sum of electronic and thermal Enthalpies -835.224002 Eh
Sum of electronic and thermal Free Energies -835.314163 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9318 2.3001 3.0479 3.9304

Quadrupole moment

XX YY ZZ XY XZ YZ
-136.6127 -132.7348 -123.7522 -21.1072 -34.3583 -1.2321

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