GENERAL INFO

Title: 000150478
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/99926
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 15 H 13 N 1 O 1
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: -708.454352542 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9755 1.1375 -0.0256 1.4987

Quadrupole moment

XX YY ZZ XY XZ YZ
-64.3699 -88.7966 -107.4496 -5.2906 0.9552 -0.1579

JOB |

Energies

Energy Value Units
SCF Done: -708.454349347 Eh
Zero-point correction 0.238386 Eh
Thermal correction to Energy 0.252503 Eh
Thermal correction to Enthalpy 0.253448 Eh
Thermal correction to Gibbs Free Energy 0.198034 Eh
Sum of electronic and zero-point Energies -708.215964 Eh
Sum of electronic and thermal Energies -708.201846 Eh
Sum of electronic and thermal Enthalpies -708.200902 Eh
Sum of electronic and thermal Free Energies -708.256316 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9982 -1.1180 0.0056 1.4988

Quadrupole moment

XX YY ZZ XY XZ YZ
-64.2675 -89.1751 -107.4716 4.6589 0.0019 -0.0174

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