GENERAL INFO

Title: 000101204
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/80957
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 H 15 N 1 O 7
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: -1122.45168021 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.9664 4.0690 -0.6946 6.4579

Quadrupole moment

XX YY ZZ XY XZ YZ
-115.2375 -131.1200 -128.8118 -20.2187 -6.6709 -4.2551

JOB |

Energies

Energy Value Units
SCF Done: -1122.45167788 Eh
Zero-point correction 0.281654 Eh
Thermal correction to Energy 0.300374 Eh
Thermal correction to Enthalpy 0.301318 Eh
Thermal correction to Gibbs Free Energy 0.235802 Eh
Sum of electronic and zero-point Energies -1122.170024 Eh
Sum of electronic and thermal Energies -1122.151304 Eh
Sum of electronic and thermal Enthalpies -1122.150360 Eh
Sum of electronic and thermal Free Energies -1122.215876 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.8746 -4.1994 -0.5465 6.4573

Quadrupole moment

XX YY ZZ XY XZ YZ
-115.2955 -131.4613 -129.0655 -19.8546 7.7040 4.2952

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