GENERAL INFO

Title: 000053372
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/33404
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: -745.549554387 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5938 1.2240 -0.3472 1.4041

Quadrupole moment

XX YY ZZ XY XZ YZ
-96.3136 -79.3512 -100.5203 -2.8981 -1.8985 1.7615

JOB |

Energies

Energy Value Units
SCF Done: -745.549574695 Eh
Zero-point correction 0.236141 Eh
Thermal correction to Energy 0.251255 Eh
Thermal correction to Enthalpy 0.252199 Eh
Thermal correction to Gibbs Free Energy 0.191907 Eh
Sum of electronic and zero-point Energies -745.313434 Eh
Sum of electronic and thermal Energies -745.298320 Eh
Sum of electronic and thermal Enthalpies -745.297376 Eh
Sum of electronic and thermal Free Energies -745.357668 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5403 1.1994 -0.4916 1.4043

Quadrupole moment

XX YY ZZ XY XZ YZ
-96.2003 -79.1548 -100.7454 -2.7000 -1.3669 -0.5029

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