GENERAL INFO

Title: 000068882
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/43047
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 17 H 20 N 2 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: -843.411955712 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.1708 -2.0754 1.7322 4.1667

Quadrupole moment

XX YY ZZ XY XZ YZ
-113.5148 -98.2919 -124.3298 0.4221 -1.1858 -2.3944

JOB |

Energies

Energy Value Units
SCF Done: -843.411943400 Eh
Zero-point correction 0.337390 Eh
Thermal correction to Energy 0.353153 Eh
Thermal correction to Enthalpy 0.354097 Eh
Thermal correction to Gibbs Free Energy 0.295645 Eh
Sum of electronic and zero-point Energies -843.074553 Eh
Sum of electronic and thermal Energies -843.058790 Eh
Sum of electronic and thermal Enthalpies -843.057846 Eh
Sum of electronic and thermal Free Energies -843.116298 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.1493 2.1142 -1.7240 4.1666

Quadrupole moment

XX YY ZZ XY XZ YZ
-114.3485 -98.4394 -124.3422 0.1652 0.8676 -2.4011

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