GENERAL INFO

Title: 000248009
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/150845
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: -1028.44009406 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 0.0000 0.0015 0.0015

Quadrupole moment

XX YY ZZ XY XZ YZ
-124.2234 -113.9947 -134.3604 -12.4940 0.0003 -0.0005

JOB |

Energies

Energy Value Units
SCF Done: -1028.44008559 Eh
Zero-point correction 0.293172 Eh
Thermal correction to Energy 0.312133 Eh
Thermal correction to Enthalpy 0.313077 Eh
Thermal correction to Gibbs Free Energy 0.243663 Eh
Sum of electronic and zero-point Energies -1028.146914 Eh
Sum of electronic and thermal Energies -1028.127953 Eh
Sum of electronic and thermal Enthalpies -1028.127008 Eh
Sum of electronic and thermal Free Energies -1028.196423 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 0.0000 0.0015 0.0015

Quadrupole moment

XX YY ZZ XY XZ YZ
-123.9984 -114.2205 -134.3600 -12.5840 0.0003 -0.0005

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