GENERAL INFO

Title: 000291640
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/181752
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: -1087.78600284 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4696 -0.0660 -4.4009 4.4264

Quadrupole moment

XX YY ZZ XY XZ YZ
-125.7430 -112.1584 -132.2840 -3.1881 -6.6891 -1.4840

JOB |

Energies

Energy Value Units
SCF Done: -1087.78598564 Eh
Zero-point correction 0.323856 Eh
Thermal correction to Energy 0.346662 Eh
Thermal correction to Enthalpy 0.347606 Eh
Thermal correction to Gibbs Free Energy 0.265888 Eh
Sum of electronic and zero-point Energies -1087.462130 Eh
Sum of electronic and thermal Energies -1087.439324 Eh
Sum of electronic and thermal Enthalpies -1087.438380 Eh
Sum of electronic and thermal Free Energies -1087.520097 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5040 0.9969 -4.2831 4.4264

Quadrupole moment

XX YY ZZ XY XZ YZ
-126.2977 -112.6910 -130.4915 -1.6527 5.5690 4.8732

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