GENERAL INFO

Title: 000133941
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/68076
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 H 22 N 2 O 5
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: -1030.99561119 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.5409 -6.9272 2.3185 7.7342

Quadrupole moment

XX YY ZZ XY XZ YZ
-116.5527 -141.6509 -127.2919 -4.9991 -12.6054 0.2507

JOB |

Energies

Energy Value Units
SCF Done: -1030.99564119 Eh
Zero-point correction 0.351668 Eh
Thermal correction to Energy 0.374379 Eh
Thermal correction to Enthalpy 0.375323 Eh
Thermal correction to Gibbs Free Energy 0.296782 Eh
Sum of electronic and zero-point Energies -1030.643973 Eh
Sum of electronic and thermal Energies -1030.621262 Eh
Sum of electronic and thermal Enthalpies -1030.620318 Eh
Sum of electronic and thermal Free Energies -1030.698859 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.1621 -7.0496 -2.3337 7.7342

Quadrupole moment

XX YY ZZ XY XZ YZ
-115.4505 -142.8370 -127.8456 3.3544 -12.4119 0.1163

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