GENERAL INFO

Title: 000203184
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/120896
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 19 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: -1150.95127740 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.1263 1.1745 1.1676 4.4462

Quadrupole moment

XX YY ZZ XY XZ YZ
-127.8590 -150.3051 -149.2566 -15.2977 -6.0288 4.7751

JOB |

Energies

Energy Value Units
SCF Done: -1150.95124932 Eh
Zero-point correction 0.464281 Eh
Thermal correction to Energy 0.492199 Eh
Thermal correction to Enthalpy 0.493143 Eh
Thermal correction to Gibbs Free Energy 0.400728 Eh
Sum of electronic and zero-point Energies -1150.486969 Eh
Sum of electronic and thermal Energies -1150.459050 Eh
Sum of electronic and thermal Enthalpies -1150.458106 Eh
Sum of electronic and thermal Free Energies -1150.550521 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.1223 1.2118 -1.1427 4.4460

Quadrupole moment

XX YY ZZ XY XZ YZ
-127.6041 -149.1546 -149.9790 16.6900 -5.0092 -5.3080

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