GENERAL INFO

Title: 000089546
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/58024
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 18 H 15 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: -898.939273429 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.2862 1.1386 -1.0890 6.4806

Quadrupole moment

XX YY ZZ XY XZ YZ
-57.0336 -125.5953 -125.0188 3.4467 -7.4008 -2.0348

JOB |

Energies

Energy Value Units
SCF Done: -898.939333821 Eh
Zero-point correction 0.281440 Eh
Thermal correction to Energy 0.299495 Eh
Thermal correction to Enthalpy 0.300439 Eh
Thermal correction to Gibbs Free Energy 0.234650 Eh
Sum of electronic and zero-point Energies -898.657893 Eh
Sum of electronic and thermal Energies -898.639839 Eh
Sum of electronic and thermal Enthalpies -898.638894 Eh
Sum of electronic and thermal Free Energies -898.704684 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.2248 -1.8016 -0.0063 6.4803

Quadrupole moment

XX YY ZZ XY XZ YZ
-58.1989 -123.9827 -127.4308 -6.0250 -0.0272 -0.0465

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