GENERAL INFO

Title: 000126296
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/65526
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 15 H 16 N 2 O 5
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: -1065.54929672 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.6351 3.9548 -7.0031 8.4633

Quadrupole moment

XX YY ZZ XY XZ YZ
-131.2465 -134.1381 -124.0585 -6.1110 12.7379 19.0903

JOB |

Energies

Energy Value Units
SCF Done: -1065.54928609 Eh
Zero-point correction 0.291923 Eh
Thermal correction to Energy 0.313074 Eh
Thermal correction to Enthalpy 0.314018 Eh
Thermal correction to Gibbs Free Energy 0.239030 Eh
Sum of electronic and zero-point Energies -1065.257364 Eh
Sum of electronic and thermal Energies -1065.236212 Eh
Sum of electronic and thermal Enthalpies -1065.235268 Eh
Sum of electronic and thermal Free Energies -1065.310256 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.3821 -4.6735 6.6416 8.4633

Quadrupole moment

XX YY ZZ XY XZ YZ
-131.2113 -137.8856 -121.4521 7.5562 -13.4594 18.0397

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