GENERAL INFO

Title: 000150440
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/99951
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 18 H 19 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: -1051.57504027 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.8359 -5.3208 2.5532 8.2999

Quadrupole moment

XX YY ZZ XY XZ YZ
-137.3697 -129.3621 -135.6763 21.9027 -3.3822 6.0806

JOB |

Energies

Energy Value Units
SCF Done: -1051.57500318 Eh
Zero-point correction 0.334873 Eh
Thermal correction to Energy 0.355144 Eh
Thermal correction to Enthalpy 0.356088 Eh
Thermal correction to Gibbs Free Energy 0.284536 Eh
Sum of electronic and zero-point Energies -1051.240130 Eh
Sum of electronic and thermal Energies -1051.219860 Eh
Sum of electronic and thermal Enthalpies -1051.218915 Eh
Sum of electronic and thermal Free Energies -1051.290467 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.1723 -7.1055 -0.9945 8.2997

Quadrupole moment

XX YY ZZ XY XZ YZ
-125.9346 -144.4675 -133.0574 -21.6915 2.9760 -3.1532

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