GENERAL INFO

Title: 000294100
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/185470
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: -708.657881418 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.3247 6.6379 0.3298 6.7768

Quadrupole moment

XX YY ZZ XY XZ YZ
-74.6124 -103.9799 -95.2502 3.6010 -0.9888 0.3440

JOB |

Energies

Energy Value Units
SCF Done: -708.657851941 Eh
Zero-point correction 0.254632 Eh
Thermal correction to Energy 0.268445 Eh
Thermal correction to Enthalpy 0.269389 Eh
Thermal correction to Gibbs Free Energy 0.214384 Eh
Sum of electronic and zero-point Energies -708.403220 Eh
Sum of electronic and thermal Energies -708.389407 Eh
Sum of electronic and thermal Enthalpies -708.388463 Eh
Sum of electronic and thermal Free Energies -708.443468 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.5213 -6.5946 0.3486 6.7768

Quadrupole moment

XX YY ZZ XY XZ YZ
-74.8143 -104.4964 -95.2571 4.4799 0.9399 -0.2194

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