GENERAL INFO

Title: 000018442
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/13562
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 18 H 21 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: -977.624645086 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7474 -0.6864 1.5074 1.8172

Quadrupole moment

XX YY ZZ XY XZ YZ
-112.3389 -130.4436 -120.9223 -4.2500 4.4934 2.6154

JOB |

Energies

Energy Value Units
SCF Done: -977.624643973 Eh
Zero-point correction 0.349755 Eh
Thermal correction to Energy 0.371858 Eh
Thermal correction to Enthalpy 0.372802 Eh
Thermal correction to Gibbs Free Energy 0.295804 Eh
Sum of electronic and zero-point Energies -977.274889 Eh
Sum of electronic and thermal Energies -977.252786 Eh
Sum of electronic and thermal Enthalpies -977.251842 Eh
Sum of electronic and thermal Free Energies -977.328840 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7922 0.4459 -1.5729 1.8167

Quadrupole moment

XX YY ZZ XY XZ YZ
-112.1880 -129.8815 -121.5263 2.6122 -4.4426 3.8268

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