GENERAL INFO

Title: 000018519
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/13468
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 16 H 17 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: -974.295396234 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.2298 1.0783 0.8612 3.5123

Quadrupole moment

XX YY ZZ XY XZ YZ
-115.4324 -107.8502 -129.6788 -27.2149 -9.0883 6.2043

JOB |

Energies

Energy Value Units
SCF Done: -974.295396973 Eh
Zero-point correction 0.299846 Eh
Thermal correction to Energy 0.318941 Eh
Thermal correction to Enthalpy 0.319885 Eh
Thermal correction to Gibbs Free Energy 0.252403 Eh
Sum of electronic and zero-point Energies -973.995551 Eh
Sum of electronic and thermal Energies -973.976456 Eh
Sum of electronic and thermal Enthalpies -973.975512 Eh
Sum of electronic and thermal Free Energies -974.042994 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.2170 -1.1403 0.8282 3.5122

Quadrupole moment

XX YY ZZ XY XZ YZ
-116.2668 -106.7079 -129.8030 -27.2668 8.9332 -6.1600

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