GENERAL INFO

Title: 000223361
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/131881
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: -941.996344979 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.5704 -3.2008 -0.9100 3.6796

Quadrupole moment

XX YY ZZ XY XZ YZ
-97.0199 -126.0486 -126.4031 8.3072 7.1432 1.2619

JOB |

Energies

Energy Value Units
SCF Done: -941.996282942 Eh
Zero-point correction 0.389522 Eh
Thermal correction to Energy 0.410940 Eh
Thermal correction to Enthalpy 0.411885 Eh
Thermal correction to Gibbs Free Energy 0.336474 Eh
Sum of electronic and zero-point Energies -941.606761 Eh
Sum of electronic and thermal Energies -941.585342 Eh
Sum of electronic and thermal Enthalpies -941.584398 Eh
Sum of electronic and thermal Free Energies -941.659809 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.7120 3.2562 -0.0820 3.6798

Quadrupole moment

XX YY ZZ XY XZ YZ
-95.9552 -126.8739 -127.0866 -8.8695 -4.4410 0.8460

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