GENERAL INFO

Title: 000191275
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/115260
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 16 H 16 N 2 O 3
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: -953.250270335 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9678 0.2045 -4.7546 4.8564

Quadrupole moment

XX YY ZZ XY XZ YZ
-102.6901 -117.4693 -127.0862 -1.8226 -1.2283 7.7024

JOB |

Energies

Energy Value Units
SCF Done: -953.250304058 Eh
Zero-point correction 0.288652 Eh
Thermal correction to Energy 0.308406 Eh
Thermal correction to Enthalpy 0.309350 Eh
Thermal correction to Gibbs Free Energy 0.233535 Eh
Sum of electronic and zero-point Energies -952.961652 Eh
Sum of electronic and thermal Energies -952.941898 Eh
Sum of electronic and thermal Enthalpies -952.940954 Eh
Sum of electronic and thermal Free Energies -953.016769 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0999 0.2323 -4.7245 4.8564

Quadrupole moment

XX YY ZZ XY XZ YZ
-102.6217 -116.1786 -128.2294 -1.6546 0.4148 -6.4079

Report data Creative Commons License
This HTML file Creative Commons License