GENERAL INFO

Title: 000201760
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/121608
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 15 N 1 O 3
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: -745.760397666 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.5596 1.5346 -1.2275 4.0660

Quadrupole moment

XX YY ZZ XY XZ YZ
-57.8661 -97.0282 -95.5436 -0.6423 -4.9529 0.9832

JOB |

Energies

Energy Value Units
SCF Done: -745.760433715 Eh
Zero-point correction 0.248650 Eh
Thermal correction to Energy 0.265206 Eh
Thermal correction to Enthalpy 0.266150 Eh
Thermal correction to Gibbs Free Energy 0.202862 Eh
Sum of electronic and zero-point Energies -745.511784 Eh
Sum of electronic and thermal Energies -745.495228 Eh
Sum of electronic and thermal Enthalpies -745.494283 Eh
Sum of electronic and thermal Free Energies -745.557571 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.4308 -0.1633 2.1760 4.0659

Quadrupole moment

XX YY ZZ XY XZ YZ
-59.5855 -95.1016 -96.3771 4.3067 -4.7953 -0.5442

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