GENERAL INFO

Title: 000190565
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/114275
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 17 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: -1012.40577979 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2692 -1.8783 2.2846 2.9698

Quadrupole moment

XX YY ZZ XY XZ YZ
-132.0412 -121.0622 -125.7865 -14.6562 6.5943 9.5415

JOB |

Energies

Energy Value Units
SCF Done: -1012.40578801 Eh
Zero-point correction 0.305289 Eh
Thermal correction to Energy 0.323841 Eh
Thermal correction to Enthalpy 0.324785 Eh
Thermal correction to Gibbs Free Energy 0.256708 Eh
Sum of electronic and zero-point Energies -1012.100499 Eh
Sum of electronic and thermal Energies -1012.081947 Eh
Sum of electronic and thermal Enthalpies -1012.081003 Eh
Sum of electronic and thermal Free Energies -1012.149080 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0499 -1.9026 2.2803 2.9702

Quadrupole moment

XX YY ZZ XY XZ YZ
-135.6250 -117.2382 -126.5092 -12.4519 8.3990 9.0401

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