GENERAL INFO

Title: 000036353
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/23838
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 18 H 16 N 2 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: -954.232596764 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.2116 1.1886 -2.4642 3.5180

Quadrupole moment

XX YY ZZ XY XZ YZ
-126.3849 -115.8430 -126.2902 12.8241 -10.1699 4.7881

JOB |

Energies

Energy Value Units
SCF Done: -954.232569175 Eh
Zero-point correction 0.297144 Eh
Thermal correction to Energy 0.316588 Eh
Thermal correction to Enthalpy 0.317532 Eh
Thermal correction to Gibbs Free Energy 0.244522 Eh
Sum of electronic and zero-point Energies -953.935426 Eh
Sum of electronic and thermal Energies -953.915981 Eh
Sum of electronic and thermal Enthalpies -953.915037 Eh
Sum of electronic and thermal Free Energies -953.988047 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.2394 -0.9699 2.5339 3.5180

Quadrupole moment

XX YY ZZ XY XZ YZ
-125.4139 -115.8273 -126.7346 -11.9079 11.2279 3.5738

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