GENERAL INFO

Title: 000178976
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/104224
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 13 H 17 N 1 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: -935.178754908 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1982 -5.8247 -1.1677 6.0603

Quadrupole moment

XX YY ZZ XY XZ YZ
-100.8409 -115.5653 -116.5953 -7.2581 -2.8711 -7.5553

JOB |

Energies

Energy Value Units
SCF Done: -935.178780318 Eh
Zero-point correction 0.285033 Eh
Thermal correction to Energy 0.303322 Eh
Thermal correction to Enthalpy 0.304266 Eh
Thermal correction to Gibbs Free Energy 0.237746 Eh
Sum of electronic and zero-point Energies -934.893747 Eh
Sum of electronic and thermal Energies -934.875459 Eh
Sum of electronic and thermal Enthalpies -934.874514 Eh
Sum of electronic and thermal Free Energies -934.941034 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.3069 -5.7936 1.2057 6.0604

Quadrupole moment

XX YY ZZ XY XZ YZ
-100.6159 -120.2503 -111.1643 -6.9817 -0.2324 -5.2653

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