GENERAL INFO

Title: 000130010
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/66867
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: -745.688384178 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.2617 -0.6188 -0.6057 1.5302

Quadrupole moment

XX YY ZZ XY XZ YZ
-88.0429 -78.1023 -101.7524 -10.6117 -1.1781 0.1553

JOB |

Energies

Energy Value Units
SCF Done: -745.688418906 Eh
Zero-point correction 0.251722 Eh
Thermal correction to Energy 0.266451 Eh
Thermal correction to Enthalpy 0.267395 Eh
Thermal correction to Gibbs Free Energy 0.210386 Eh
Sum of electronic and zero-point Energies -745.436697 Eh
Sum of electronic and thermal Energies -745.421968 Eh
Sum of electronic and thermal Enthalpies -745.421024 Eh
Sum of electronic and thermal Free Energies -745.478033 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1273 -0.7367 -0.7266 1.5301

Quadrupole moment

XX YY ZZ XY XZ YZ
-71.5745 -94.9424 -101.6905 0.8042 2.3374 1.3063

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