GENERAL INFO

Title: 000150432
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/99955
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 15 H 15 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: -935.006952855 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
7.8972 -2.4916 -1.0443 8.3465

Quadrupole moment

XX YY ZZ XY XZ YZ
-128.8261 -98.8824 -116.7283 13.6811 0.9161 -0.7769

JOB |

Energies

Energy Value Units
SCF Done: -935.006952685 Eh
Zero-point correction 0.269978 Eh
Thermal correction to Energy 0.288505 Eh
Thermal correction to Enthalpy 0.289450 Eh
Thermal correction to Gibbs Free Energy 0.222862 Eh
Sum of electronic and zero-point Energies -934.736975 Eh
Sum of electronic and thermal Energies -934.718447 Eh
Sum of electronic and thermal Enthalpies -934.717503 Eh
Sum of electronic and thermal Free Energies -934.784090 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.6779 -6.8953 -0.4838 8.3464

Quadrupole moment

XX YY ZZ XY XZ YZ
-104.8807 -124.2706 -116.4974 18.3141 -1.6820 -1.8709

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