GENERAL INFO

Title: 000069751
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/49690
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 H 11 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: -669.206051276 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0003 5.9297 0.1345 5.9312

Quadrupole moment

XX YY ZZ XY XZ YZ
-76.0175 -89.4975 -97.9917 0.0002 0.0004 -1.2153

JOB |

Energies

Energy Value Units
SCF Done: -669.206051788 Eh
Zero-point correction 0.211633 Eh
Thermal correction to Energy 0.223822 Eh
Thermal correction to Enthalpy 0.224766 Eh
Thermal correction to Gibbs Free Energy 0.173297 Eh
Sum of electronic and zero-point Energies -668.994419 Eh
Sum of electronic and thermal Energies -668.982230 Eh
Sum of electronic and thermal Enthalpies -668.981285 Eh
Sum of electronic and thermal Free Energies -669.032754 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0002 5.9279 -0.1984 5.9312

Quadrupole moment

XX YY ZZ XY XZ YZ
-76.0177 -89.9553 -98.0201 0.0000 0.0005 1.1792

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