GENERAL INFO

Title: 000228189
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/142552
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C11H15NO2
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: -632.562904229 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.4980 -0.3457 -1.9001 2.4442

Quadrupole moment

XX YY ZZ XY XZ YZ
-60.7276 -78.2221 -89.6383 0.0016 4.4947 -2.5984

JOB |

Energies

Energy Value Units
SCF Done: -632.562935501 Eh
Zero-point correction 0.237507 Eh
Thermal correction to Energy 0.252183 Eh
Thermal correction to Enthalpy 0.253127 Eh
Thermal correction to Gibbs Free Energy 0.195285 Eh
Sum of electronic and zero-point Energies -632.325429 Eh
Sum of electronic and thermal Energies -632.310752 Eh
Sum of electronic and thermal Enthalpies -632.309808 Eh
Sum of electronic and thermal Free Energies -632.367651 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.4921 -0.5957 -1.8417 2.4440

Quadrupole moment

XX YY ZZ XY XZ YZ
-61.1565 -78.3484 -89.3335 -2.4306 -3.7600 -2.9664

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