GENERAL INFO

Title: 000170672
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/102288
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 18 H 23 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: -828.547647811 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.4497 0.8264 1.5044 2.2468

Quadrupole moment

XX YY ZZ XY XZ YZ
-118.1446 -114.3446 -116.3719 -6.6780 -7.2997 -3.9419

JOB |

Energies

Energy Value Units
SCF Done: -828.547668656 Eh
Zero-point correction 0.364917 Eh
Thermal correction to Energy 0.384729 Eh
Thermal correction to Enthalpy 0.385673 Eh
Thermal correction to Gibbs Free Energy 0.315374 Eh
Sum of electronic and zero-point Energies -828.182752 Eh
Sum of electronic and thermal Energies -828.162939 Eh
Sum of electronic and thermal Enthalpies -828.161995 Eh
Sum of electronic and thermal Free Energies -828.232294 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.3781 -0.8947 -1.5322 2.2467

Quadrupole moment

XX YY ZZ XY XZ YZ
-116.5872 -115.1743 -116.6764 6.6092 6.8530 -4.5368

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