GENERAL INFO

Title: 000270554
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/172783
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C18H15NO
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: -823.808735015 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8375 1.8847 -1.3588 2.4698

Quadrupole moment

XX YY ZZ XY XZ YZ
-105.6077 -92.9927 -123.7335 -1.9997 4.2175 -7.5060

JOB |

Energies

Energy Value Units
SCF Done: -823.808730893 Eh
Zero-point correction 0.279307 Eh
Thermal correction to Energy 0.294977 Eh
Thermal correction to Enthalpy 0.295921 Eh
Thermal correction to Gibbs Free Energy 0.236332 Eh
Sum of electronic and zero-point Energies -823.529424 Eh
Sum of electronic and thermal Energies -823.513754 Eh
Sum of electronic and thermal Enthalpies -823.512810 Eh
Sum of electronic and thermal Free Energies -823.572399 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9066 1.8560 -1.3542 2.4699

Quadrupole moment

XX YY ZZ XY XZ YZ
-105.5632 -93.4142 -123.7431 -2.3078 4.4955 -7.1131

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