GENERAL INFO

Title: 000055141
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/34375
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 18 H 17 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: -900.137629764 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.1640 -4.6119 1.3402 6.3564

Quadrupole moment

XX YY ZZ XY XZ YZ
-76.9026 -131.3676 -124.4911 2.3999 -0.3626 -2.3528

JOB |

Energies

Energy Value Units
SCF Done: -900.137626946 Eh
Zero-point correction 0.303281 Eh
Thermal correction to Energy 0.321112 Eh
Thermal correction to Enthalpy 0.322057 Eh
Thermal correction to Gibbs Free Energy 0.256813 Eh
Sum of electronic and zero-point Energies -899.834346 Eh
Sum of electronic and thermal Energies -899.816515 Eh
Sum of electronic and thermal Enthalpies -899.815570 Eh
Sum of electronic and thermal Free Energies -899.880814 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.1927 -4.7759 0.1330 6.3566

Quadrupole moment

XX YY ZZ XY XZ YZ
-78.4387 -129.0734 -126.6388 -1.2294 -0.7439 4.2506

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