GENERAL INFO

Title: 000292445
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/181122
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C18H13NO2
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: -897.714037237 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2881 -1.3637 -0.0134 1.3938

Quadrupole moment

XX YY ZZ XY XZ YZ
-90.2677 -108.1798 -127.9256 0.8658 -0.0367 0.2297

JOB |

Energies

Energy Value Units
SCF Done: -897.714034980 Eh
Zero-point correction 0.258967 Eh
Thermal correction to Energy 0.274542 Eh
Thermal correction to Enthalpy 0.275486 Eh
Thermal correction to Gibbs Free Energy 0.214159 Eh
Sum of electronic and zero-point Energies -897.455068 Eh
Sum of electronic and thermal Energies -897.439493 Eh
Sum of electronic and thermal Enthalpies -897.438549 Eh
Sum of electronic and thermal Free Energies -897.499876 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2966 -1.3619 -0.0018 1.3938

Quadrupole moment

XX YY ZZ XY XZ YZ
-90.3229 -108.2210 -127.9283 -0.5988 -0.0050 0.0055

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