GENERAL INFO

Title: 000298532
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/187500
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C15H15NO7
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: -1160.44510201 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.4871 0.9039 0.0394 5.5612

Quadrupole moment

XX YY ZZ XY XZ YZ
-180.1111 -120.9637 -122.0479 -11.6677 -6.2859 -1.8699

JOB |

Energies

Energy Value Units
SCF Done: -1160.44509257 Eh
Zero-point correction 0.279725 Eh
Thermal correction to Energy 0.302792 Eh
Thermal correction to Enthalpy 0.303736 Eh
Thermal correction to Gibbs Free Energy 0.223361 Eh
Sum of electronic and zero-point Energies -1160.165367 Eh
Sum of electronic and thermal Energies -1160.142300 Eh
Sum of electronic and thermal Enthalpies -1160.141356 Eh
Sum of electronic and thermal Free Energies -1160.221731 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.4269 -1.0680 -0.5838 5.5617

Quadrupole moment

XX YY ZZ XY XZ YZ
-181.7700 -120.8552 -121.3890 10.7178 -3.6432 -0.5644

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