GENERAL INFO

Title: 000272817
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/170952
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C16H21NO5
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: -1051.88481864 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.0513 1.5127 2.7801 3.7716

Quadrupole moment

XX YY ZZ XY XZ YZ
-124.3581 -121.0137 -130.9623 4.5155 -4.5022 10.6091

JOB |

Energies

Energy Value Units
SCF Done: -1051.88483923 Eh
Zero-point correction 0.345683 Eh
Thermal correction to Energy 0.369227 Eh
Thermal correction to Enthalpy 0.370171 Eh
Thermal correction to Gibbs Free Energy 0.288982 Eh
Sum of electronic and zero-point Energies -1051.539156 Eh
Sum of electronic and thermal Energies -1051.515612 Eh
Sum of electronic and thermal Enthalpies -1051.514668 Eh
Sum of electronic and thermal Free Energies -1051.595858 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.9754 -1.2116 -2.9761 3.7720

Quadrupole moment

XX YY ZZ XY XZ YZ
-123.4075 -123.0384 -130.1430 -4.6986 3.5362 11.5866

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