GENERAL INFO

Title: 000048485
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/30423
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 22 H 31 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: 1 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -1265.48482867 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
12.3500 -0.0038 6.6025 14.0042

Quadrupole moment

XX YY ZZ XY XZ YZ
-35.9727 -124.6694 -151.8281 -0.0517 10.7535 0.0093

JOB |

Energies

Energy Value Units
SCF Done: -1265.48478977 Eh
Zero-point correction 0.494541 Eh
Thermal correction to Energy 0.525424 Eh
Thermal correction to Enthalpy 0.526368 Eh
Thermal correction to Gibbs Free Energy 0.429161 Eh
Sum of electronic and zero-point Energies -1264.990249 Eh
Sum of electronic and thermal Energies -1264.959366 Eh
Sum of electronic and thermal Enthalpies -1264.958422 Eh
Sum of electronic and thermal Free Energies -1265.055629 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-12.9984 -0.0849 6.3748 14.4777

Quadrupole moment

XX YY ZZ XY XZ YZ
-35.5297 -124.6666 -149.4674 0.5783 0.2880 -0.0143

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