GENERAL INFO

Title: 000134769
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/70330
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 H 14 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: -1026.30883612 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.8519 3.8658 1.3853 4.5048

Quadrupole moment

XX YY ZZ XY XZ YZ
-74.4974 -127.5847 -125.1395 2.0886 -2.3216 0.9529

JOB |

Energies

Energy Value Units
SCF Done: -1026.30881821 Eh
Zero-point correction 0.265031 Eh
Thermal correction to Energy 0.284583 Eh
Thermal correction to Enthalpy 0.285527 Eh
Thermal correction to Gibbs Free Energy 0.215086 Eh
Sum of electronic and zero-point Energies -1026.043787 Eh
Sum of electronic and thermal Energies -1026.024235 Eh
Sum of electronic and thermal Enthalpies -1026.023291 Eh
Sum of electronic and thermal Free Energies -1026.093732 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.3978 -3.4441 1.6383 4.5051

Quadrupole moment

XX YY ZZ XY XZ YZ
-75.4244 -127.3288 -125.0568 -5.9433 2.5483 -1.0183

Report data Creative Commons License
This HTML file Creative Commons License