GENERAL INFO

Title: 000179675
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/109960
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 19 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: -1088.45976431 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.9237 0.6017 -0.2878 2.0361

Quadrupole moment

XX YY ZZ XY XZ YZ
-126.7344 -111.8994 -143.4048 16.5044 0.0015 -1.3783

JOB |

Energies

Energy Value Units
SCF Done: -1088.45977129 Eh
Zero-point correction 0.318606 Eh
Thermal correction to Energy 0.337475 Eh
Thermal correction to Enthalpy 0.338419 Eh
Thermal correction to Gibbs Free Energy 0.272791 Eh
Sum of electronic and zero-point Energies -1088.141166 Eh
Sum of electronic and thermal Energies -1088.122296 Eh
Sum of electronic and thermal Enthalpies -1088.121352 Eh
Sum of electronic and thermal Free Energies -1088.186980 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.8532 0.7643 0.3576 2.0363

Quadrupole moment

XX YY ZZ XY XZ YZ
-123.8945 -114.5128 -143.4533 -17.3225 1.1174 -0.3013

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