GENERAL INFO

Title: 000217367
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/133781
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C13H15NO2
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: -708.568677434 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2011 2.3525 0.4211 2.3983

Quadrupole moment

XX YY ZZ XY XZ YZ
-76.4512 -92.4495 -92.2601 4.1737 -2.4709 1.2205

JOB |

Energies

Energy Value Units
SCF Done: -708.568672472 Eh
Zero-point correction 0.248389 Eh
Thermal correction to Energy 0.264020 Eh
Thermal correction to Enthalpy 0.264964 Eh
Thermal correction to Gibbs Free Energy 0.202550 Eh
Sum of electronic and zero-point Energies -708.320284 Eh
Sum of electronic and thermal Energies -708.304653 Eh
Sum of electronic and thermal Enthalpies -708.303708 Eh
Sum of electronic and thermal Free Energies -708.366123 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1885 2.3911 -0.0520 2.3990

Quadrupole moment

XX YY ZZ XY XZ YZ
-76.7017 -92.5378 -92.4217 -4.1514 -3.6092 -1.2276

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