GENERAL INFO

Title: 000158346
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/97110
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 17 H 14 N 2 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: -839.850121193 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.0941 5.6892 -0.2540 7.0137

Quadrupole moment

XX YY ZZ XY XZ YZ
-118.3962 -107.8189 -121.3076 8.3560 -1.2053 5.4019

JOB |

Energies

Energy Value Units
SCF Done: -839.850141923 Eh
Zero-point correction 0.267114 Eh
Thermal correction to Energy 0.283377 Eh
Thermal correction to Enthalpy 0.284321 Eh
Thermal correction to Gibbs Free Energy 0.223427 Eh
Sum of electronic and zero-point Energies -839.583028 Eh
Sum of electronic and thermal Energies -839.566765 Eh
Sum of electronic and thermal Enthalpies -839.565821 Eh
Sum of electronic and thermal Free Energies -839.626715 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.8649 5.8457 -0.2925 7.0139

Quadrupole moment

XX YY ZZ XY XZ YZ
-117.7187 -108.2371 -121.3430 8.6492 -0.9372 5.3528

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