GENERAL INFO

Title: 000175966
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/106916
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 15 H 15 N 1 O 5
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: -1010.11167045 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.3407 -1.6936 -1.0666 2.4090

Quadrupole moment

XX YY ZZ XY XZ YZ
-88.1703 -136.7065 -134.1514 4.7508 8.0804 -2.3335

JOB |

Energies

Energy Value Units
SCF Done: -1010.11166148 Eh
Zero-point correction 0.272782 Eh
Thermal correction to Energy 0.292415 Eh
Thermal correction to Enthalpy 0.293359 Eh
Thermal correction to Gibbs Free Energy 0.223529 Eh
Sum of electronic and zero-point Energies -1009.838879 Eh
Sum of electronic and thermal Energies -1009.819247 Eh
Sum of electronic and thermal Enthalpies -1009.818302 Eh
Sum of electronic and thermal Free Energies -1009.888132 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9993 2.1361 0.4907 2.4088

Quadrupole moment

XX YY ZZ XY XZ YZ
-92.0548 -135.3577 -131.5343 -14.6051 -9.4453 1.5467

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