GENERAL INFO

Title: 000056247
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/36602
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 13 H 13 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: -707.488132846 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.4573 5.9612 0.4929 6.1565

Quadrupole moment

XX YY ZZ XY XZ YZ
-82.4639 -87.0651 -98.8095 10.4963 0.0325 -0.2293

JOB |

Energies

Energy Value Units
SCF Done: -707.488129142 Eh
Zero-point correction 0.228657 Eh
Thermal correction to Energy 0.243501 Eh
Thermal correction to Enthalpy 0.244445 Eh
Thermal correction to Gibbs Free Energy 0.185094 Eh
Sum of electronic and zero-point Energies -707.259472 Eh
Sum of electronic and thermal Energies -707.244628 Eh
Sum of electronic and thermal Enthalpies -707.243684 Eh
Sum of electronic and thermal Free Energies -707.303035 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.4632 5.9802 0.0275 6.1567

Quadrupole moment

XX YY ZZ XY XZ YZ
-82.6995 -87.1158 -98.7173 9.8927 0.0968 -0.0376

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