GENERAL INFO

Title: 000236308
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/136498
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C16H17NO2
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: -823.994438391 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.3375 1.0642 0.5427 1.7934

Quadrupole moment

XX YY ZZ XY XZ YZ
-116.8773 -100.1123 -110.6079 3.6383 -4.7570 -4.5785

JOB |

Energies

Energy Value Units
SCF Done: -823.994429438 Eh
Zero-point correction 0.292084 Eh
Thermal correction to Energy 0.308194 Eh
Thermal correction to Enthalpy 0.309138 Eh
Thermal correction to Gibbs Free Energy 0.246862 Eh
Sum of electronic and zero-point Energies -823.702345 Eh
Sum of electronic and thermal Energies -823.686236 Eh
Sum of electronic and thermal Enthalpies -823.685292 Eh
Sum of electronic and thermal Free Energies -823.747567 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.3201 1.0841 0.5462 1.7934

Quadrupole moment

XX YY ZZ XY XZ YZ
-116.5618 -100.1433 -111.0434 4.3319 -4.8253 -4.1437

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