GENERAL INFO

Title: 000253071
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/158587
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: -708.570492956 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.0115 -3.8734 -1.0006 4.4778

Quadrupole moment

XX YY ZZ XY XZ YZ
-82.4449 -105.7523 -92.4331 -3.6952 0.8825 -1.5486

JOB |

Energies

Energy Value Units
SCF Done: -708.570556397 Eh
Zero-point correction 0.251760 Eh
Thermal correction to Energy 0.266389 Eh
Thermal correction to Enthalpy 0.267333 Eh
Thermal correction to Gibbs Free Energy 0.208869 Eh
Sum of electronic and zero-point Energies -708.318796 Eh
Sum of electronic and thermal Energies -708.304167 Eh
Sum of electronic and thermal Enthalpies -708.303223 Eh
Sum of electronic and thermal Free Energies -708.361687 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.2936 -3.8324 -0.3212 4.4779

Quadrupole moment

XX YY ZZ XY XZ YZ
-83.3469 -105.2068 -92.3123 -5.3680 1.4502 0.7411

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