GENERAL INFO

Title: 000088503
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/56466
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 17 H 21 N 1 O 1
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: -789.323760930 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1562 0.3687 1.2551 1.3175

Quadrupole moment

XX YY ZZ XY XZ YZ
-105.6102 -110.5888 -107.8691 -1.5968 5.3105 -5.6959

JOB |

Energies

Energy Value Units
SCF Done: -789.323766530 Eh
Zero-point correction 0.335217 Eh
Thermal correction to Energy 0.354585 Eh
Thermal correction to Enthalpy 0.355529 Eh
Thermal correction to Gibbs Free Energy 0.286981 Eh
Sum of electronic and zero-point Energies -788.988550 Eh
Sum of electronic and thermal Energies -788.969182 Eh
Sum of electronic and thermal Enthalpies -788.968237 Eh
Sum of electronic and thermal Free Energies -789.036785 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1339 0.2231 -1.2913 1.3172

Quadrupole moment

XX YY ZZ XY XZ YZ
-104.9528 -109.6269 -109.5963 1.7022 5.9053 5.0269

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