GENERAL INFO

Title: 000093893
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/64836
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: -708.408549680 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
7.0644 1.2443 0.0740 7.1736

Quadrupole moment

XX YY ZZ XY XZ YZ
-126.7910 -87.0777 -103.2330 9.3964 3.2468 -0.3557

JOB |

Energies

Energy Value Units
SCF Done: -708.408558932 Eh
Zero-point correction 0.235923 Eh
Thermal correction to Energy 0.250986 Eh
Thermal correction to Enthalpy 0.251930 Eh
Thermal correction to Gibbs Free Energy 0.192699 Eh
Sum of electronic and zero-point Energies -708.172636 Eh
Sum of electronic and thermal Energies -708.157573 Eh
Sum of electronic and thermal Enthalpies -708.156628 Eh
Sum of electronic and thermal Free Energies -708.215860 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-7.0753 -1.1482 0.2843 7.1735

Quadrupole moment

XX YY ZZ XY XZ YZ
-129.9249 -87.4598 -102.9691 9.7054 -2.1572 0.6858

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