GENERAL INFO

Title: 000291172
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/182063
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C15H17NO2
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: -785.990609460 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.4913 3.0662 0.0007 3.9507

Quadrupole moment

XX YY ZZ XY XZ YZ
-88.5207 -99.7728 -101.9947 1.7945 0.0048 -0.0144

JOB |

Energies

Energy Value Units
SCF Done: -785.990652557 Eh
Zero-point correction 0.283496 Eh
Thermal correction to Energy 0.300481 Eh
Thermal correction to Enthalpy 0.301425 Eh
Thermal correction to Gibbs Free Energy 0.235817 Eh
Sum of electronic and zero-point Energies -785.707156 Eh
Sum of electronic and thermal Energies -785.690172 Eh
Sum of electronic and thermal Enthalpies -785.689228 Eh
Sum of electronic and thermal Free Energies -785.754836 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.2565 3.2439 0.0014 3.9516

Quadrupole moment

XX YY ZZ XY XZ YZ
-89.4795 -99.4614 -101.9955 2.1532 0.0063 -0.0126

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