GENERAL INFO

Title: 000085010
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/54528
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 13 H 15 N 1 O 2
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: -708.676026536 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7840 -2.4074 0.0874 2.5334

Quadrupole moment

XX YY ZZ XY XZ YZ
-71.7687 -83.8405 -97.0534 10.5644 1.7070 0.2699

JOB |

Energies

Energy Value Units
SCF Done: -708.675977034 Eh
Zero-point correction 0.252614 Eh
Thermal correction to Energy 0.267799 Eh
Thermal correction to Enthalpy 0.268743 Eh
Thermal correction to Gibbs Free Energy 0.208106 Eh
Sum of electronic and zero-point Energies -708.423363 Eh
Sum of electronic and thermal Energies -708.408178 Eh
Sum of electronic and thermal Enthalpies -708.407234 Eh
Sum of electronic and thermal Free Energies -708.467871 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6175 -2.4540 -0.1234 2.5335

Quadrupole moment

XX YY ZZ XY XZ YZ
-70.5761 -85.3185 -97.0854 -10.1208 1.2774 0.0910

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