GENERAL INFO

Title: 000201138
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/119712
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 15 H 14 N 2 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: -838.831107323 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.0785 -2.2978 1.3587 3.3832

Quadrupole moment

XX YY ZZ XY XZ YZ
-96.3495 -93.2735 -109.1669 2.7987 -1.0446 -13.7395

JOB |

Energies

Energy Value Units
SCF Done: -838.831110553 Eh
Zero-point correction 0.257671 Eh
Thermal correction to Energy 0.273896 Eh
Thermal correction to Enthalpy 0.274840 Eh
Thermal correction to Gibbs Free Energy 0.213690 Eh
Sum of electronic and zero-point Energies -838.573439 Eh
Sum of electronic and thermal Energies -838.557215 Eh
Sum of electronic and thermal Enthalpies -838.556271 Eh
Sum of electronic and thermal Free Energies -838.617421 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.0661 2.6788 0.0028 3.3830

Quadrupole moment

XX YY ZZ XY XZ YZ
-95.9321 -84.9771 -117.1039 2.5992 -0.0210 0.0233

Report data Creative Commons License
This HTML file Creative Commons License