GENERAL INFO

Title: 000064618
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/39922
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 15 H 21 N 1 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: -1013.85282421 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.9351 1.3847 4.4899 5.0814

Quadrupole moment

XX YY ZZ XY XZ YZ
-128.0437 -112.5448 -131.8611 5.5797 4.7630 -5.1177

JOB |

Energies

Energy Value Units
SCF Done: -1013.85270353 Eh
Zero-point correction 0.346562 Eh
Thermal correction to Energy 0.364973 Eh
Thermal correction to Enthalpy 0.365917 Eh
Thermal correction to Gibbs Free Energy 0.298231 Eh
Sum of electronic and zero-point Energies -1013.506142 Eh
Sum of electronic and thermal Energies -1013.487730 Eh
Sum of electronic and thermal Enthalpies -1013.486786 Eh
Sum of electronic and thermal Free Energies -1013.554473 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.0104 0.4152 -4.6484 5.0815

Quadrupole moment

XX YY ZZ XY XZ YZ
-127.8064 -111.5390 -133.1579 -4.8509 5.7585 0.6371

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