GENERAL INFO

Title: 000089035
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/56079
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: -745.785524616 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.3693 0.4862 3.0226 3.3537

Quadrupole moment

XX YY ZZ XY XZ YZ
-82.5738 -98.6992 -96.0749 2.5735 0.8530 -5.5886

JOB |

Energies

Energy Value Units
SCF Done: -745.785490701 Eh
Zero-point correction 0.250006 Eh
Thermal correction to Energy 0.266116 Eh
Thermal correction to Enthalpy 0.267060 Eh
Thermal correction to Gibbs Free Energy 0.202002 Eh
Sum of electronic and zero-point Energies -745.535484 Eh
Sum of electronic and thermal Energies -745.519375 Eh
Sum of electronic and thermal Enthalpies -745.518431 Eh
Sum of electronic and thermal Free Energies -745.583489 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.7878 -0.0256 -2.8372 3.3536

Quadrupole moment

XX YY ZZ XY XZ YZ
-81.9969 -97.1900 -97.4282 -1.3749 0.6288 -5.8314

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