GENERAL INFO

Title: 000272051
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/171573
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C18H17NO2
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: -900.171653305 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.7824 0.2457 2.3737 5.3447

Quadrupole moment

XX YY ZZ XY XZ YZ
-123.1727 -106.9097 -127.3030 10.7522 9.4303 3.7888

JOB |

Energies

Energy Value Units
SCF Done: -900.171597956 Eh
Zero-point correction 0.302781 Eh
Thermal correction to Energy 0.321485 Eh
Thermal correction to Enthalpy 0.322429 Eh
Thermal correction to Gibbs Free Energy 0.255893 Eh
Sum of electronic and zero-point Energies -899.868817 Eh
Sum of electronic and thermal Energies -899.850113 Eh
Sum of electronic and thermal Enthalpies -899.849169 Eh
Sum of electronic and thermal Free Energies -899.915705 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.9440 0.3573 1.9970 5.3440

Quadrupole moment

XX YY ZZ XY XZ YZ
-121.4128 -108.5646 -128.7864 14.3541 5.6783 -2.2571

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