GENERAL INFO

Title: 000098001
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/62232
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 H 11 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: -744.238306522 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-7.6115 0.5726 0.0370 7.6330

Quadrupole moment

XX YY ZZ XY XZ YZ
-126.7765 -86.6603 -104.2579 3.2028 0.2076 0.9116

JOB |

Energies

Energy Value Units
SCF Done: -744.238308594 Eh
Zero-point correction 0.212590 Eh
Thermal correction to Energy 0.226638 Eh
Thermal correction to Enthalpy 0.227582 Eh
Thermal correction to Gibbs Free Energy 0.169367 Eh
Sum of electronic and zero-point Energies -744.025719 Eh
Sum of electronic and thermal Energies -744.011671 Eh
Sum of electronic and thermal Enthalpies -744.010727 Eh
Sum of electronic and thermal Free Energies -744.068942 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-7.6135 0.5446 0.0003 7.6330

Quadrupole moment

XX YY ZZ XY XZ YZ
-125.4932 -86.5879 -104.3048 2.9996 0.0156 -0.0181

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