GENERAL INFO

Title: 000085510
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/54213
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: -745.557419818 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0981 0.5230 0.3076 0.6147

Quadrupole moment

XX YY ZZ XY XZ YZ
-88.5907 -89.1962 -102.3948 1.5812 1.0745 -2.6102

JOB |

Energies

Energy Value Units
SCF Done: -745.557392322 Eh
Zero-point correction 0.236144 Eh
Thermal correction to Energy 0.250709 Eh
Thermal correction to Enthalpy 0.251653 Eh
Thermal correction to Gibbs Free Energy 0.194109 Eh
Sum of electronic and zero-point Energies -745.321248 Eh
Sum of electronic and thermal Energies -745.306684 Eh
Sum of electronic and thermal Enthalpies -745.305740 Eh
Sum of electronic and thermal Free Energies -745.363284 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0743 0.4916 0.3608 0.6143

Quadrupole moment

XX YY ZZ XY XZ YZ
-88.4531 -88.8577 -102.8344 1.4441 1.1647 -1.2328

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