GENERAL INFO

Title: 000191278
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/115257
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 H 25 N 1 O 2
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: -752.674685664 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.7581 1.1320 0.3118 2.1141

Quadrupole moment

XX YY ZZ XY XZ YZ
-78.0074 -113.9008 -105.3230 17.9791 3.1213 -2.0864

JOB |

Energies

Energy Value Units
SCF Done: -752.674662501 Eh
Zero-point correction 0.364111 Eh
Thermal correction to Energy 0.385213 Eh
Thermal correction to Enthalpy 0.386157 Eh
Thermal correction to Gibbs Free Energy 0.310168 Eh
Sum of electronic and zero-point Energies -752.310551 Eh
Sum of electronic and thermal Energies -752.289450 Eh
Sum of electronic and thermal Enthalpies -752.288506 Eh
Sum of electronic and thermal Free Energies -752.364495 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.7600 1.1636 0.1319 2.1140

Quadrupole moment

XX YY ZZ XY XZ YZ
-77.3758 -114.5252 -104.8259 18.2582 0.4931 0.1635

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