GENERAL INFO

Title: 000176831
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/105385
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 17 H 21 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: -939.615380882 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.1297 1.5958 1.2066 2.2975

Quadrupole moment

XX YY ZZ XY XZ YZ
-120.5189 -116.1224 -117.0210 5.3338 5.5138 -3.5069

JOB |

Energies

Energy Value Units
SCF Done: -939.615320662 Eh
Zero-point correction 0.344430 Eh
Thermal correction to Energy 0.365559 Eh
Thermal correction to Enthalpy 0.366503 Eh
Thermal correction to Gibbs Free Energy 0.290136 Eh
Sum of electronic and zero-point Energies -939.270890 Eh
Sum of electronic and thermal Energies -939.249762 Eh
Sum of electronic and thermal Enthalpies -939.248817 Eh
Sum of electronic and thermal Free Energies -939.325184 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1501 -1.2927 1.5130 2.2985

Quadrupole moment

XX YY ZZ XY XZ YZ
-120.8187 -114.0129 -119.6199 2.8790 -6.4097 2.6779

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