GENERAL INFO

Title: 000270691
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/172632
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C16H13NO4
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: -971.882534375 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.3328 0.9222 -0.0807 5.4126

Quadrupole moment

XX YY ZZ XY XZ YZ
-157.0732 -112.6733 -121.8881 23.3701 0.6428 -0.3851

JOB |

Energies

Energy Value Units
SCF Done: -971.882523465 Eh
Zero-point correction 0.254985 Eh
Thermal correction to Energy 0.272932 Eh
Thermal correction to Enthalpy 0.273877 Eh
Thermal correction to Gibbs Free Energy 0.207194 Eh
Sum of electronic and zero-point Energies -971.627539 Eh
Sum of electronic and thermal Energies -971.609591 Eh
Sum of electronic and thermal Enthalpies -971.608647 Eh
Sum of electronic and thermal Free Energies -971.675330 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.3496 -0.8230 0.0066 5.4126

Quadrupole moment

XX YY ZZ XY XZ YZ
-157.2429 -113.6457 -121.8755 23.8177 0.0082 0.0158

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