GENERAL INFO

Title: 000156593
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/95489
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 17 H 17 N 1 O 5
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: -1087.47193261 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.4400 -4.3177 -0.1096 4.5528

Quadrupole moment

XX YY ZZ XY XZ YZ
-113.0162 -124.8663 -132.6065 6.7509 0.1442 -5.0275

JOB |

Energies

Energy Value Units
SCF Done: -1087.47195135 Eh
Zero-point correction 0.308300 Eh
Thermal correction to Energy 0.330516 Eh
Thermal correction to Enthalpy 0.331460 Eh
Thermal correction to Gibbs Free Energy 0.257289 Eh
Sum of electronic and zero-point Energies -1087.163652 Eh
Sum of electronic and thermal Energies -1087.141435 Eh
Sum of electronic and thermal Enthalpies -1087.140491 Eh
Sum of electronic and thermal Free Energies -1087.214663 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.6096 4.2522 -0.2370 4.5528

Quadrupole moment

XX YY ZZ XY XZ YZ
-113.9772 -124.3724 -132.8966 7.7779 -0.5381 4.8462

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