GENERAL INFO

Title: 000238864
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/145171
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C18H16N2O4
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: -1104.56191755 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.4098 1.8694 -3.4364 4.1583

Quadrupole moment

XX YY ZZ XY XZ YZ
-101.9749 -126.3683 -142.7410 -1.9266 3.1485 -0.2024

JOB |

Energies

Energy Value Units
SCF Done: -1104.56190540 Eh
Zero-point correction 0.305688 Eh
Thermal correction to Energy 0.327517 Eh
Thermal correction to Enthalpy 0.328461 Eh
Thermal correction to Gibbs Free Energy 0.252132 Eh
Sum of electronic and zero-point Energies -1104.256217 Eh
Sum of electronic and thermal Energies -1104.234389 Eh
Sum of electronic and thermal Enthalpies -1104.233445 Eh
Sum of electronic and thermal Free Energies -1104.309774 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.6633 1.8535 -3.3292 4.1576

Quadrupole moment

XX YY ZZ XY XZ YZ
-102.2187 -125.7588 -142.9533 -3.4740 4.1119 -0.1309

Report data Creative Commons License
This HTML file Creative Commons License