GENERAL INFO

Title: 000255923
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/192595
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C15H14N2O4
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: -989.104443180 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
8.3505 -6.4821 -0.9217 10.6112

Quadrupole moment

XX YY ZZ XY XZ YZ
-144.1669 -113.2774 -127.2398 10.7314 2.6391 -2.1299

JOB |

Energies

Energy Value Units
SCF Done: -989.104361137 Eh
Zero-point correction 0.264036 Eh
Thermal correction to Energy 0.282826 Eh
Thermal correction to Enthalpy 0.283770 Eh
Thermal correction to Gibbs Free Energy 0.215216 Eh
Sum of electronic and zero-point Energies -988.840325 Eh
Sum of electronic and thermal Energies -988.821535 Eh
Sum of electronic and thermal Enthalpies -988.820591 Eh
Sum of electronic and thermal Free Energies -988.889145 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-8.5062 6.3435 -0.0568 10.6112

Quadrupole moment

XX YY ZZ XY XZ YZ
-144.6325 -113.2115 -126.7148 10.2900 -0.8903 2.4483

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