GENERAL INFO

Title: 000005020
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/2980
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 17 H 17 N 1 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: -937.227353224 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.1319 0.1292 1.1186 5.2540

Quadrupole moment

XX YY ZZ XY XZ YZ
-122.9480 -108.8910 -126.0971 -5.5411 -2.0192 1.6607

JOB |

Energies

Energy Value Units
SCF Done: -937.227380273 Eh
Zero-point correction 0.303298 Eh
Thermal correction to Energy 0.320904 Eh
Thermal correction to Enthalpy 0.321848 Eh
Thermal correction to Gibbs Free Energy 0.259440 Eh
Sum of electronic and zero-point Energies -936.924082 Eh
Sum of electronic and thermal Energies -936.906476 Eh
Sum of electronic and thermal Enthalpies -936.905532 Eh
Sum of electronic and thermal Free Energies -936.967941 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.1188 0.3757 1.1216 5.2537

Quadrupole moment

XX YY ZZ XY XZ YZ
-123.4789 -108.3800 -126.1238 -4.9581 -1.8451 1.9089

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