GENERAL INFO

Title: 000017003
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/12020
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 15 H 23 N 1 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: -939.773391101 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9702 0.3092 4.8817 4.9868

Quadrupole moment

XX YY ZZ XY XZ YZ
-105.1064 -113.3208 -124.6244 -2.7093 -1.0677 1.2309

JOB |

Energies

Energy Value Units
SCF Done: -939.773386897 Eh
Zero-point correction 0.355748 Eh
Thermal correction to Energy 0.378802 Eh
Thermal correction to Enthalpy 0.379746 Eh
Thermal correction to Gibbs Free Energy 0.301735 Eh
Sum of electronic and zero-point Energies -939.417639 Eh
Sum of electronic and thermal Energies -939.394585 Eh
Sum of electronic and thermal Enthalpies -939.393641 Eh
Sum of electronic and thermal Free Energies -939.471652 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1759 0.5860 4.8104 4.9866

Quadrupole moment

XX YY ZZ XY XZ YZ
-105.2671 -113.1749 -125.3140 -2.7934 0.3800 0.5548

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