GENERAL INFO

Title: 000132224
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/74832
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: -899.158103336 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.5088 -0.2727 2.8240 3.2134

Quadrupole moment

XX YY ZZ XY XZ YZ
-99.1590 -101.2052 -118.1850 3.3990 -6.2249 -3.4747

JOB |

Energies

Energy Value Units
SCF Done: -899.158199597 Eh
Zero-point correction 0.295548 Eh
Thermal correction to Energy 0.313833 Eh
Thermal correction to Enthalpy 0.314777 Eh
Thermal correction to Gibbs Free Energy 0.249100 Eh
Sum of electronic and zero-point Energies -898.862652 Eh
Sum of electronic and thermal Energies -898.844367 Eh
Sum of electronic and thermal Enthalpies -898.843423 Eh
Sum of electronic and thermal Free Energies -898.909099 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.5426 0.1006 -2.8174 3.2136

Quadrupole moment

XX YY ZZ XY XZ YZ
-98.9074 -102.3949 -116.9853 -2.6360 -6.5302 5.4371

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