GENERAL INFO

Title: 000158794
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/96857
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 18 H 21 N 1 O 4
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: -1052.79590703 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.7645 -0.4223 0.0612 2.7972

Quadrupole moment

XX YY ZZ XY XZ YZ
-124.9691 -128.0672 -131.5931 7.3029 1.7360 -1.0806

JOB |

Energies

Energy Value Units
SCF Done: -1052.79590685 Eh
Zero-point correction 0.355245 Eh
Thermal correction to Energy 0.377818 Eh
Thermal correction to Enthalpy 0.378762 Eh
Thermal correction to Gibbs Free Energy 0.296699 Eh
Sum of electronic and zero-point Energies -1052.440662 Eh
Sum of electronic and thermal Energies -1052.418089 Eh
Sum of electronic and thermal Enthalpies -1052.417145 Eh
Sum of electronic and thermal Free Energies -1052.499208 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.7666 0.4076 0.0681 2.7973

Quadrupole moment

XX YY ZZ XY XZ YZ
-124.6665 -127.9443 -131.5753 7.0933 -1.6767 1.0845

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