GENERAL INFO

Title: 000026128
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/17202
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 H 13 N 1 O 2
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: -745.522408255 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2678 -2.4946 -0.1591 2.5140

Quadrupole moment

XX YY ZZ XY XZ YZ
-81.7931 -95.7024 -97.1315 2.6782 0.1060 8.2098

JOB |

Energies

Energy Value Units
SCF Done: -745.522358444 Eh
Zero-point correction 0.235602 Eh
Thermal correction to Energy 0.250388 Eh
Thermal correction to Enthalpy 0.251332 Eh
Thermal correction to Gibbs Free Energy 0.190310 Eh
Sum of electronic and zero-point Energies -745.286756 Eh
Sum of electronic and thermal Energies -745.271971 Eh
Sum of electronic and thermal Enthalpies -745.271027 Eh
Sum of electronic and thermal Free Energies -745.332048 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2502 2.2876 1.0116 2.5138

Quadrupole moment

XX YY ZZ XY XZ YZ
-81.8563 -89.1519 -103.6233 2.3980 0.5988 -4.1101

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