GENERAL INFO

Title: 000277092
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/174295
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C16H21NO
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: -751.250316595 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.8083 0.4513 2.6600 3.2479

Quadrupole moment

XX YY ZZ XY XZ YZ
-113.5206 -109.3506 -106.2312 -6.7831 -9.0968 -4.0691

JOB |

Energies

Energy Value Units
SCF Done: -751.250291156 Eh
Zero-point correction 0.334738 Eh
Thermal correction to Energy 0.350673 Eh
Thermal correction to Enthalpy 0.351617 Eh
Thermal correction to Gibbs Free Energy 0.290096 Eh
Sum of electronic and zero-point Energies -750.915553 Eh
Sum of electronic and thermal Energies -750.899618 Eh
Sum of electronic and thermal Enthalpies -750.898674 Eh
Sum of electronic and thermal Free Energies -750.960195 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.8801 -1.3632 -2.2706 3.2478

Quadrupole moment

XX YY ZZ XY XZ YZ
-113.2990 -111.8737 -103.3119 9.4676 5.4363 -1.7688

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