GENERAL INFO

Title: 000227699
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/142973
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: -632.566769816 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.2293 2.6141 0.1400 3.4385

Quadrupole moment

XX YY ZZ XY XZ YZ
-78.9270 -80.7995 -88.3366 -2.8467 -9.2472 1.5995

JOB |

Energies

Energy Value Units
SCF Done: -632.566743875 Eh
Zero-point correction 0.239420 Eh
Thermal correction to Energy 0.254318 Eh
Thermal correction to Enthalpy 0.255262 Eh
Thermal correction to Gibbs Free Energy 0.196386 Eh
Sum of electronic and zero-point Energies -632.327324 Eh
Sum of electronic and thermal Energies -632.312426 Eh
Sum of electronic and thermal Enthalpies -632.311482 Eh
Sum of electronic and thermal Free Energies -632.370357 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.0039 2.5189 -1.2094 3.4385

Quadrupole moment

XX YY ZZ XY XZ YZ
-78.3453 -83.3035 -86.4819 -1.5459 -9.8062 -2.7649

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