GENERAL INFO

Title: 000254137
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/157717
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C15H19NO6
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: -1087.77106949 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.5334 0.0096 4.3633 5.0454

Quadrupole moment

XX YY ZZ XY XZ YZ
-136.2098 -124.9684 -120.5512 -4.5293 11.2929 -2.7922

JOB |

Energies

Energy Value Units
SCF Done: -1087.77106414 Eh
Zero-point correction 0.319035 Eh
Thermal correction to Energy 0.342649 Eh
Thermal correction to Enthalpy 0.343593 Eh
Thermal correction to Gibbs Free Energy 0.264103 Eh
Sum of electronic and zero-point Energies -1087.452029 Eh
Sum of electronic and thermal Energies -1087.428416 Eh
Sum of electronic and thermal Enthalpies -1087.427471 Eh
Sum of electronic and thermal Free Energies -1087.506961 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.5423 0.0360 4.3579 5.0454

Quadrupole moment

XX YY ZZ XY XZ YZ
-136.2108 -124.9165 -121.1568 -4.6674 -11.0829 2.8075

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