GENERAL INFO

Title: 000048609
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/30184
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 18 H 30 N 2 O 4
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: -1112.80028396 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0009 2.4662 0.0014 2.4662

Quadrupole moment

XX YY ZZ XY XZ YZ
-128.5446 -144.3158 -150.5759 -0.0097 19.0348 0.0137

JOB |

Energies

Energy Value Units
SCF Done: -1112.80029126 Eh
Zero-point correction 0.462410 Eh
Thermal correction to Energy 0.488054 Eh
Thermal correction to Enthalpy 0.488998 Eh
Thermal correction to Gibbs Free Energy 0.399979 Eh
Sum of electronic and zero-point Energies -1112.337882 Eh
Sum of electronic and thermal Energies -1112.312238 Eh
Sum of electronic and thermal Enthalpies -1112.311294 Eh
Sum of electronic and thermal Free Energies -1112.400313 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0008 2.4662 -0.0037 2.4662

Quadrupole moment

XX YY ZZ XY XZ YZ
-128.3609 -144.3357 -150.7595 0.0311 18.9273 0.0013

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