GENERAL INFO

Title: 000266070
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/166112
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C15H11NO
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: -707.213706919 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.3841 1.9617 2.5873 5.4555

Quadrupole moment

XX YY ZZ XY XZ YZ
-109.7764 -109.7314 -93.4561 -20.5843 5.1174 6.2122

JOB |

Energies

Energy Value Units
SCF Done: -707.213691415 Eh
Zero-point correction 0.213937 Eh
Thermal correction to Energy 0.228136 Eh
Thermal correction to Enthalpy 0.229080 Eh
Thermal correction to Gibbs Free Energy 0.169854 Eh
Sum of electronic and zero-point Energies -706.999754 Eh
Sum of electronic and thermal Energies -706.985555 Eh
Sum of electronic and thermal Enthalpies -706.984611 Eh
Sum of electronic and thermal Free Energies -707.043837 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.5870 -1.1652 2.7132 5.4552

Quadrupole moment

XX YY ZZ XY XZ YZ
-120.8562 -101.4093 -92.2398 -17.6090 -9.3726 -4.1779

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