GENERAL INFO

Title: 000212582
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/125320
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C17H21NO3
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: -939.555753873 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.5414 -0.8986 2.8358 3.3503

Quadrupole moment

XX YY ZZ XY XZ YZ
-117.6749 -113.9932 -126.2124 -2.2373 6.6733 2.7459

JOB |

Energies

Energy Value Units
SCF Done: -939.555766008 Eh
Zero-point correction 0.343845 Eh
Thermal correction to Energy 0.364737 Eh
Thermal correction to Enthalpy 0.365681 Eh
Thermal correction to Gibbs Free Energy 0.290839 Eh
Sum of electronic and zero-point Energies -939.211921 Eh
Sum of electronic and thermal Energies -939.191029 Eh
Sum of electronic and thermal Enthalpies -939.190085 Eh
Sum of electronic and thermal Free Energies -939.264927 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.9081 0.8482 -2.6204 3.3506

Quadrupole moment

XX YY ZZ XY XZ YZ
-116.7428 -113.2425 -127.7250 0.1721 -4.7996 -0.1351

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