GENERAL INFO

Title: 000234990
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/137808
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C14H19NO5
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: -974.540762918 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.8081 -0.0826 -0.8692 2.0079

Quadrupole moment

XX YY ZZ XY XZ YZ
-113.6009 -112.9269 -119.4707 8.3489 -6.2171 0.0505

JOB |

Energies

Energy Value Units
SCF Done: -974.540761236 Eh
Zero-point correction 0.312443 Eh
Thermal correction to Energy 0.334612 Eh
Thermal correction to Enthalpy 0.335556 Eh
Thermal correction to Gibbs Free Energy 0.259261 Eh
Sum of electronic and zero-point Energies -974.228319 Eh
Sum of electronic and thermal Energies -974.206149 Eh
Sum of electronic and thermal Enthalpies -974.205205 Eh
Sum of electronic and thermal Free Energies -974.281500 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.8176 -0.0935 0.8481 2.0079

Quadrupole moment

XX YY ZZ XY XZ YZ
-113.7938 -112.8588 -119.4730 -8.2277 -6.4125 0.0283

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