GENERAL INFO

Title: 000049069
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/29958
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: -941.987732548 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6595 -2.2691 1.9112 3.0392

Quadrupole moment

XX YY ZZ XY XZ YZ
-97.6676 -125.1600 -128.4975 -9.8915 -4.4086 2.4491

JOB |

Energies

Energy Value Units
SCF Done: -941.987736745 Eh
Zero-point correction 0.390677 Eh
Thermal correction to Energy 0.412019 Eh
Thermal correction to Enthalpy 0.412963 Eh
Thermal correction to Gibbs Free Energy 0.335776 Eh
Sum of electronic and zero-point Energies -941.597060 Eh
Sum of electronic and thermal Energies -941.575718 Eh
Sum of electronic and thermal Enthalpies -941.574774 Eh
Sum of electronic and thermal Free Energies -941.651961 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7221 2.2390 -1.9241 3.0393

Quadrupole moment

XX YY ZZ XY XZ YZ
-96.9689 -125.6938 -128.5273 9.4669 4.1879 2.3523

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