GENERAL INFO

Title: 000049333
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/29834
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 15 H 16 N 2 O 3
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: -915.238938042 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5677 -1.1072 0.3137 1.2832

Quadrupole moment

XX YY ZZ XY XZ YZ
-103.1059 -117.8687 -129.0847 5.2824 2.6438 -0.7316

JOB |

Energies

Energy Value Units
SCF Done: -915.238900363 Eh
Zero-point correction 0.283205 Eh
Thermal correction to Energy 0.301258 Eh
Thermal correction to Enthalpy 0.302203 Eh
Thermal correction to Gibbs Free Energy 0.236700 Eh
Sum of electronic and zero-point Energies -914.955695 Eh
Sum of electronic and thermal Energies -914.937642 Eh
Sum of electronic and thermal Enthalpies -914.936698 Eh
Sum of electronic and thermal Free Energies -915.002200 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3325 -1.1555 -0.4480 1.2831

Quadrupole moment

XX YY ZZ XY XZ YZ
-101.4223 -119.9096 -128.7852 -1.8596 1.4640 2.3838

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