GENERAL INFO

Title: 000027816
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/18282
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: -745.541742144 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5593 1.9189 -0.0004 1.9987

Quadrupole moment

XX YY ZZ XY XZ YZ
-75.4788 -97.7261 -96.4259 4.7160 -0.0115 -0.0200

JOB |

Energies

Energy Value Units
SCF Done: -745.541734366 Eh
Zero-point correction 0.234931 Eh
Thermal correction to Energy 0.248431 Eh
Thermal correction to Enthalpy 0.249375 Eh
Thermal correction to Gibbs Free Energy 0.193019 Eh
Sum of electronic and zero-point Energies -745.306803 Eh
Sum of electronic and thermal Energies -745.293304 Eh
Sum of electronic and thermal Enthalpies -745.292360 Eh
Sum of electronic and thermal Free Energies -745.348716 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5459 -1.9227 0.0075 1.9987

Quadrupole moment

XX YY ZZ XY XZ YZ
-75.4631 -97.5617 -96.4260 4.6137 -0.0072 0.0248

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