GENERAL INFO

Title: 000213746
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/124358
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C17H25NO3
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: -941.981770648 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.4990 4.3132 2.4992 5.2054

Quadrupole moment

XX YY ZZ XY XZ YZ
-122.8992 -125.0538 -127.4763 -3.1569 -1.3583 -5.9737

JOB |

Energies

Energy Value Units
SCF Done: -941.981712322 Eh
Zero-point correction 0.386736 Eh
Thermal correction to Energy 0.410209 Eh
Thermal correction to Enthalpy 0.411153 Eh
Thermal correction to Gibbs Free Energy 0.331360 Eh
Sum of electronic and zero-point Energies -941.594976 Eh
Sum of electronic and thermal Energies -941.571503 Eh
Sum of electronic and thermal Enthalpies -941.570559 Eh
Sum of electronic and thermal Free Energies -941.650353 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.2112 3.5042 2.1233 5.2058

Quadrupole moment

XX YY ZZ XY XZ YZ
-121.2322 -127.3468 -127.3199 -1.0826 2.1272 -6.5372

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