GENERAL INFO

Title: 000280283
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/176719
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: -939.573928840 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5959 -1.2642 1.8346 2.3063

Quadrupole moment

XX YY ZZ XY XZ YZ
-102.8634 -121.2715 -127.3207 -31.1231 -4.6376 2.3247

JOB |

Energies

Energy Value Units
SCF Done: -939.573890753 Eh
Zero-point correction 0.343870 Eh
Thermal correction to Energy 0.365073 Eh
Thermal correction to Enthalpy 0.366017 Eh
Thermal correction to Gibbs Free Energy 0.289660 Eh
Sum of electronic and zero-point Energies -939.230021 Eh
Sum of electronic and thermal Energies -939.208818 Eh
Sum of electronic and thermal Enthalpies -939.207874 Eh
Sum of electronic and thermal Free Energies -939.284231 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6283 0.8910 2.0323 2.3062

Quadrupole moment

XX YY ZZ XY XZ YZ
-104.1193 -119.3301 -128.2241 -31.6512 -0.7670 -1.6686

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