GENERAL INFO

Title: 000052106
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/34136
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 16 H 19 N 1 O 4
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: -975.448854239 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.2615 -1.8761 -2.7755 3.5797

Quadrupole moment

XX YY ZZ XY XZ YZ
-118.3132 -111.9069 -125.1458 -0.1033 3.3570 -3.9528

JOB |

Energies

Energy Value Units
SCF Done: -975.448770396 Eh
Zero-point correction 0.317069 Eh
Thermal correction to Energy 0.337793 Eh
Thermal correction to Enthalpy 0.338737 Eh
Thermal correction to Gibbs Free Energy 0.264769 Eh
Sum of electronic and zero-point Energies -975.131702 Eh
Sum of electronic and thermal Energies -975.110977 Eh
Sum of electronic and thermal Enthalpies -975.110033 Eh
Sum of electronic and thermal Free Energies -975.184002 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0309 2.5245 2.3184 3.5792

Quadrupole moment

XX YY ZZ XY XZ YZ
-117.8271 -113.8881 -123.2951 -0.3435 -2.5562 -6.6312

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