GENERAL INFO

Title: 000237780
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/144244
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C16H16N2O4
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: -1028.46120897 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0002 0.0008 2.4094 2.4094

Quadrupole moment

XX YY ZZ XY XZ YZ
-118.1069 -118.3903 -132.7069 -40.2664 0.0151 -0.0080

JOB |

Energies

Energy Value Units
SCF Done: -1028.46121275 Eh
Zero-point correction 0.292119 Eh
Thermal correction to Energy 0.311876 Eh
Thermal correction to Enthalpy 0.312820 Eh
Thermal correction to Gibbs Free Energy 0.242948 Eh
Sum of electronic and zero-point Energies -1028.169093 Eh
Sum of electronic and thermal Energies -1028.149337 Eh
Sum of electronic and thermal Enthalpies -1028.148393 Eh
Sum of electronic and thermal Free Energies -1028.218265 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 0.0001 2.4093 2.4093

Quadrupole moment

XX YY ZZ XY XZ YZ
-118.6324 -117.8648 -132.5739 -40.2648 0.0006 -0.0006

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