GENERAL INFO

Title: 000275636
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/173563
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C15H17NO4
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: -936.164124022 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.2877 1.0343 0.3291 6.3807

Quadrupole moment

XX YY ZZ XY XZ YZ
-141.2053 -116.9068 -115.7076 4.7586 4.1152 -0.8491

JOB |

Energies

Energy Value Units
SCF Done: -936.164060407 Eh
Zero-point correction 0.294256 Eh
Thermal correction to Energy 0.312506 Eh
Thermal correction to Enthalpy 0.313450 Eh
Thermal correction to Gibbs Free Energy 0.244553 Eh
Sum of electronic and zero-point Energies -935.869804 Eh
Sum of electronic and thermal Energies -935.851555 Eh
Sum of electronic and thermal Enthalpies -935.850610 Eh
Sum of electronic and thermal Free Energies -935.919508 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.2908 1.0660 0.0985 6.3812

Quadrupole moment

XX YY ZZ XY XZ YZ
-142.5859 -117.3503 -115.2834 5.5473 2.4919 -0.3060

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