GENERAL INFO

Title: 000230495
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/140760
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: -900.122011893 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.3125 -0.3742 -0.8156 3.4319

Quadrupole moment

XX YY ZZ XY XZ YZ
-104.8743 -119.3403 -114.5418 -0.5912 -10.3741 -3.2059

JOB |

Energies

Energy Value Units
SCF Done: -900.121981948 Eh
Zero-point correction 0.302018 Eh
Thermal correction to Energy 0.320488 Eh
Thermal correction to Enthalpy 0.321432 Eh
Thermal correction to Gibbs Free Energy 0.254592 Eh
Sum of electronic and zero-point Energies -899.819964 Eh
Sum of electronic and thermal Energies -899.801494 Eh
Sum of electronic and thermal Enthalpies -899.800549 Eh
Sum of electronic and thermal Free Energies -899.867390 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.3090 0.1458 0.8985 3.4319

Quadrupole moment

XX YY ZZ XY XZ YZ
-104.9772 -114.4895 -119.6567 -6.1074 -8.3219 2.6250

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