GENERAL INFO

Title: 000174050
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/107429
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 H 18 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: -1028.67409128 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.4271 -1.7269 -0.1961 4.7561

Quadrupole moment

XX YY ZZ XY XZ YZ
-104.8081 -127.1480 -118.3228 1.2655 4.2034 7.7129

JOB |

Energies

Energy Value Units
SCF Done: -1028.67409241 Eh
Zero-point correction 0.308862 Eh
Thermal correction to Energy 0.329417 Eh
Thermal correction to Enthalpy 0.330361 Eh
Thermal correction to Gibbs Free Energy 0.257750 Eh
Sum of electronic and zero-point Energies -1028.365231 Eh
Sum of electronic and thermal Energies -1028.344675 Eh
Sum of electronic and thermal Enthalpies -1028.343731 Eh
Sum of electronic and thermal Free Energies -1028.416342 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.4142 1.7681 -0.0876 4.7560

Quadrupole moment

XX YY ZZ XY XZ YZ
-104.8740 -127.2320 -118.5291 1.4334 -4.3225 -7.9408

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