GENERAL INFO

Title: 000057446
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/35963
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 18 H 36 N 1 O 3
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: 1 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -986.399946555 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-14.3826 -0.2509 0.4639 14.3923

Quadrupole moment

XX YY ZZ XY XZ YZ
-41.8946 -111.8975 -131.1075 -12.0061 2.3258 3.0401

JOB |

Energies

Energy Value Units
SCF Done: -986.399863597 Eh
Zero-point correction 0.521433 Eh
Thermal correction to Energy 0.546870 Eh
Thermal correction to Enthalpy 0.547814 Eh
Thermal correction to Gibbs Free Energy 0.466043 Eh
Sum of electronic and zero-point Energies -985.878431 Eh
Sum of electronic and thermal Energies -985.852994 Eh
Sum of electronic and thermal Enthalpies -985.852050 Eh
Sum of electronic and thermal Free Energies -985.933820 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-13.7594 0.1660 -0.5721 13.7723

Quadrupole moment

XX YY ZZ XY XZ YZ
-45.2299 -111.5341 -131.7748 11.7859 -1.6468 1.5982

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