GENERAL INFO

Title: 000294797
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/185995
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C15H21NO4
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: -938.600821189 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.3017 1.4147 0.3028 1.9461

Quadrupole moment

XX YY ZZ XY XZ YZ
-101.7867 -115.4356 -117.6883 -6.2819 -2.0022 0.7239

JOB |

Energies

Energy Value Units
SCF Done: -938.600809566 Eh
Zero-point correction 0.337369 Eh
Thermal correction to Energy 0.358316 Eh
Thermal correction to Enthalpy 0.359261 Eh
Thermal correction to Gibbs Free Energy 0.284594 Eh
Sum of electronic and zero-point Energies -938.263440 Eh
Sum of electronic and thermal Energies -938.242493 Eh
Sum of electronic and thermal Enthalpies -938.241549 Eh
Sum of electronic and thermal Free Energies -938.316216 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.3259 -1.4039 0.2402 1.9459

Quadrupole moment

XX YY ZZ XY XZ YZ
-101.6255 -115.5681 -117.7043 -6.1076 1.8872 -0.6901

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