GENERAL INFO

Title: 000244860
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/148901
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C17H21NO5
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: -1089.94765543 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0053 -2.9517 -0.4880 2.9917

Quadrupole moment

XX YY ZZ XY XZ YZ
-111.2576 -136.4033 -124.1993 0.0428 -0.0086 2.6418

JOB |

Energies

Energy Value Units
SCF Done: -1089.94763122 Eh
Zero-point correction 0.352312 Eh
Thermal correction to Energy 0.376142 Eh
Thermal correction to Enthalpy 0.377086 Eh
Thermal correction to Gibbs Free Energy 0.296406 Eh
Sum of electronic and zero-point Energies -1089.595319 Eh
Sum of electronic and thermal Energies -1089.571489 Eh
Sum of electronic and thermal Enthalpies -1089.570545 Eh
Sum of electronic and thermal Free Energies -1089.651225 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0003 0.7368 -2.8996 2.9917

Quadrupole moment

XX YY ZZ XY XZ YZ
-111.2542 -128.3974 -134.2117 0.0043 0.0024 7.0670

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