GENERAL INFO

Title: 000049071
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/29965
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 17 H 25 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: -941.990051223 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.1857 -2.1983 0.4089 2.5309

Quadrupole moment

XX YY ZZ XY XZ YZ
-91.5721 -126.1027 -126.2870 4.3086 6.9675 1.0974

JOB |

Energies

Energy Value Units
SCF Done: -941.990020116 Eh
Zero-point correction 0.390411 Eh
Thermal correction to Energy 0.412041 Eh
Thermal correction to Enthalpy 0.412985 Eh
Thermal correction to Gibbs Free Energy 0.336317 Eh
Sum of electronic and zero-point Energies -941.599609 Eh
Sum of electronic and thermal Energies -941.577980 Eh
Sum of electronic and thermal Enthalpies -941.577035 Eh
Sum of electronic and thermal Free Energies -941.653703 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.1522 -1.9951 1.0474 2.5308

Quadrupole moment

XX YY ZZ XY XZ YZ
-91.2612 -125.6031 -126.6652 5.4985 6.2446 0.9119

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