GENERAL INFO

Title: 000150047
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/100203
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 18 H 15 N 3 O 6
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: -1308.84436958 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4542 1.3229 -1.5749 2.1063

Quadrupole moment

XX YY ZZ XY XZ YZ
-134.8178 -146.5169 -171.6635 9.7680 0.0859 6.8979

JOB |

Energies

Energy Value Units
SCF Done: -1308.84429945 Eh
Zero-point correction 0.306800 Eh
Thermal correction to Energy 0.329479 Eh
Thermal correction to Enthalpy 0.330423 Eh
Thermal correction to Gibbs Free Energy 0.252155 Eh
Sum of electronic and zero-point Energies -1308.537499 Eh
Sum of electronic and thermal Energies -1308.514821 Eh
Sum of electronic and thermal Enthalpies -1308.513877 Eh
Sum of electronic and thermal Free Energies -1308.592145 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2050 1.3123 1.6338 2.1056

Quadrupole moment

XX YY ZZ XY XZ YZ
-132.0753 -148.5288 -172.0664 -7.1305 2.0798 -5.9000

Report data Creative Commons License
This HTML file Creative Commons License