GENERAL INFO

Title: 000178227
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/104743
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: -898.890933656 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6433 -6.7894 0.0508 6.8200

Quadrupole moment

XX YY ZZ XY XZ YZ
-99.9795 -135.0830 -125.1399 6.2627 0.2977 0.1359

JOB |

Energies

Energy Value Units
SCF Done: -898.890929943 Eh
Zero-point correction 0.283983 Eh
Thermal correction to Energy 0.300146 Eh
Thermal correction to Enthalpy 0.301090 Eh
Thermal correction to Gibbs Free Energy 0.239254 Eh
Sum of electronic and zero-point Energies -898.606947 Eh
Sum of electronic and thermal Energies -898.590784 Eh
Sum of electronic and thermal Enthalpies -898.589840 Eh
Sum of electronic and thermal Free Energies -898.651676 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6025 -6.7932 0.0446 6.8200

Quadrupole moment

XX YY ZZ XY XZ YZ
-100.1905 -134.8298 -125.1399 5.7191 0.2860 0.1153

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