GENERAL INFO

Title: 000050687
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/32746
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 18 H 26 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: -1110.50776950 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.1466 -4.0527 1.7382 5.4173

Quadrupole moment

XX YY ZZ XY XZ YZ
-124.6439 -124.6057 -145.8933 -28.9125 3.5465 -1.8342

JOB |

Energies

Energy Value Units
SCF Done: -1110.50779457 Eh
Zero-point correction 0.417545 Eh
Thermal correction to Energy 0.442683 Eh
Thermal correction to Enthalpy 0.443627 Eh
Thermal correction to Gibbs Free Energy 0.357964 Eh
Sum of electronic and zero-point Energies -1110.090250 Eh
Sum of electronic and thermal Energies -1110.065111 Eh
Sum of electronic and thermal Enthalpies -1110.064167 Eh
Sum of electronic and thermal Free Energies -1110.149831 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.3027 3.9172 1.7600 5.4175

Quadrupole moment

XX YY ZZ XY XZ YZ
-121.1020 -127.3927 -145.9766 -29.3450 -3.9893 1.6057

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