GENERAL INFO

Title: 000159095
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/96655
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 15 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: -782.328576891 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.0385 -4.3450 -0.0009 5.9320

Quadrupole moment

XX YY ZZ XY XZ YZ
-93.6545 -104.6195 -108.0503 13.2045 0.0049 0.0028

JOB |

Energies

Energy Value Units
SCF Done: -782.328549916 Eh
Zero-point correction 0.220056 Eh
Thermal correction to Energy 0.233168 Eh
Thermal correction to Enthalpy 0.234112 Eh
Thermal correction to Gibbs Free Energy 0.180533 Eh
Sum of electronic and zero-point Energies -782.108494 Eh
Sum of electronic and thermal Energies -782.095382 Eh
Sum of electronic and thermal Enthalpies -782.094438 Eh
Sum of electronic and thermal Free Energies -782.148017 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.9677 -4.4099 -0.0009 5.9321

Quadrupole moment

XX YY ZZ XY XZ YZ
-93.2363 -104.2751 -108.0498 12.6768 0.0044 0.0034

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