GENERAL INFO

Title: 000157561
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/94988
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 17 H 19 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: -1013.45664254 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1871 1.4436 -0.6120 1.5791

Quadrupole moment

XX YY ZZ XY XZ YZ
-113.8937 -122.1102 -135.1037 4.6323 -5.0737 -5.7635

JOB |

Energies

Energy Value Units
SCF Done: -1013.45665290 Eh
Zero-point correction 0.331104 Eh
Thermal correction to Energy 0.348534 Eh
Thermal correction to Enthalpy 0.349478 Eh
Thermal correction to Gibbs Free Energy 0.286154 Eh
Sum of electronic and zero-point Energies -1013.125549 Eh
Sum of electronic and thermal Energies -1013.108119 Eh
Sum of electronic and thermal Enthalpies -1013.107175 Eh
Sum of electronic and thermal Free Energies -1013.170499 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1704 -1.4742 -0.5399 1.5792

Quadrupole moment

XX YY ZZ XY XZ YZ
-113.7062 -121.7415 -135.7303 4.7833 4.6462 4.9874

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