GENERAL INFO

Title: 000082344
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/52373
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 15 H 17 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: -936.255432055 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.3023 2.2648 -5.0289 5.9766

Quadrupole moment

XX YY ZZ XY XZ YZ
-113.5121 -124.9595 -110.3300 -21.0642 17.8956 14.8220

JOB |

Energies

Energy Value Units
SCF Done: -936.255391825 Eh
Zero-point correction 0.294531 Eh
Thermal correction to Energy 0.313599 Eh
Thermal correction to Enthalpy 0.314544 Eh
Thermal correction to Gibbs Free Energy 0.245686 Eh
Sum of electronic and zero-point Energies -935.960861 Eh
Sum of electronic and thermal Energies -935.941792 Eh
Sum of electronic and thermal Enthalpies -935.940848 Eh
Sum of electronic and thermal Free Energies -936.009705 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.1214 4.8000 2.8611 5.9772

Quadrupole moment

XX YY ZZ XY XZ YZ
-109.2777 -138.5670 -100.6516 24.8505 2.3067 1.7459

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