GENERAL INFO

Title: 000056591
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/36369
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 16 H 17 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: -899.137033785 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.9870 -2.0271 -2.0300 3.4897

Quadrupole moment

XX YY ZZ XY XZ YZ
-111.1396 -113.6496 -104.9820 -8.7136 -5.8222 -0.6772

JOB |

Energies

Energy Value Units
SCF Done: -899.137014136 Eh
Zero-point correction 0.295090 Eh
Thermal correction to Energy 0.313099 Eh
Thermal correction to Enthalpy 0.314044 Eh
Thermal correction to Gibbs Free Energy 0.249599 Eh
Sum of electronic and zero-point Energies -898.841924 Eh
Sum of electronic and thermal Energies -898.823915 Eh
Sum of electronic and thermal Enthalpies -898.822971 Eh
Sum of electronic and thermal Free Energies -898.887416 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.9729 1.9638 2.1047 3.4898

Quadrupole moment

XX YY ZZ XY XZ YZ
-110.9583 -113.6689 -105.3813 8.7125 6.0456 -1.1255

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