GENERAL INFO

Title: 000065631
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/38406
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 18 H 19 N 1 O 3
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: -976.410631266 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.0133 2.6139 -0.9850 4.8897

Quadrupole moment

XX YY ZZ XY XZ YZ
-151.5085 -122.5531 -125.5402 -7.3956 7.7857 2.8633

JOB |

Energies

Energy Value Units
SCF Done: -976.410630825 Eh
Zero-point correction 0.328981 Eh
Thermal correction to Energy 0.348647 Eh
Thermal correction to Enthalpy 0.349591 Eh
Thermal correction to Gibbs Free Energy 0.281598 Eh
Sum of electronic and zero-point Energies -976.081650 Eh
Sum of electronic and thermal Energies -976.061984 Eh
Sum of electronic and thermal Enthalpies -976.061040 Eh
Sum of electronic and thermal Free Energies -976.129033 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.4504 -1.7223 1.0700 4.8905

Quadrupole moment

XX YY ZZ XY XZ YZ
-148.3685 -126.6036 -125.5473 12.5692 -6.3591 4.3126

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