GENERAL INFO

Title: 000107418
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/85049
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 15 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: -783.579722403 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.3699 -5.1656 -0.1487 5.3462

Quadrupole moment

XX YY ZZ XY XZ YZ
-80.4208 -93.9639 -113.1939 -14.9108 -0.4901 0.3999

JOB |

Energies

Energy Value Units
SCF Done: -783.579720806 Eh
Zero-point correction 0.240975 Eh
Thermal correction to Energy 0.256601 Eh
Thermal correction to Enthalpy 0.257545 Eh
Thermal correction to Gibbs Free Energy 0.196217 Eh
Sum of electronic and zero-point Energies -783.338746 Eh
Sum of electronic and thermal Energies -783.323120 Eh
Sum of electronic and thermal Enthalpies -783.322176 Eh
Sum of electronic and thermal Free Energies -783.383504 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.3890 5.1626 -0.0129 5.3462

Quadrupole moment

XX YY ZZ XY XZ YZ
-80.3164 -93.9472 -113.2010 -14.5820 0.0838 -0.0055

Report data Creative Commons License
This HTML file Creative Commons License