GENERAL INFO

Title: 000250337
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/157440
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: -823.770820729 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.2147 0.1339 0.5901 5.2497

Quadrupole moment

XX YY ZZ XY XZ YZ
-101.7037 -106.3895 -121.1785 -17.0532 8.6779 -6.6751

JOB |

Energies

Energy Value Units
SCF Done: -823.770814991 Eh
Zero-point correction 0.276682 Eh
Thermal correction to Energy 0.293344 Eh
Thermal correction to Enthalpy 0.294288 Eh
Thermal correction to Gibbs Free Energy 0.230718 Eh
Sum of electronic and zero-point Energies -823.494133 Eh
Sum of electronic and thermal Energies -823.477471 Eh
Sum of electronic and thermal Enthalpies -823.476527 Eh
Sum of electronic and thermal Free Energies -823.540097 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.2186 -0.1336 0.5554 5.2498

Quadrupole moment

XX YY ZZ XY XZ YZ
-102.0370 -105.1743 -123.6731 -18.7788 -3.3824 1.7436

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