GENERAL INFO

Title: 000026219
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/17103
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 17 H 12 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: -838.594873792 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7836 1.2159 -2.3912 2.7946

Quadrupole moment

XX YY ZZ XY XZ YZ
-88.2757 -122.0740 -119.8039 -1.5572 0.2804 -13.6544

JOB |

Energies

Energy Value Units
SCF Done: -838.594889802 Eh
Zero-point correction 0.242268 Eh
Thermal correction to Energy 0.258197 Eh
Thermal correction to Enthalpy 0.259141 Eh
Thermal correction to Gibbs Free Energy 0.198043 Eh
Sum of electronic and zero-point Energies -838.352622 Eh
Sum of electronic and thermal Energies -838.336693 Eh
Sum of electronic and thermal Enthalpies -838.335749 Eh
Sum of electronic and thermal Free Energies -838.396847 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8519 0.6686 2.5772 2.7954

Quadrupole moment

XX YY ZZ XY XZ YZ
-88.4360 -127.8224 -114.1261 3.3399 -0.7250 11.6509

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