GENERAL INFO

Title: 000034132
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/21461
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 16 H 17 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: -974.291109568 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.7803 -0.3265 -0.0741 1.8115

Quadrupole moment

XX YY ZZ XY XZ YZ
-116.5985 -108.8607 -127.0285 13.6146 -4.5899 -2.6185

JOB |

Energies

Energy Value Units
SCF Done: -974.291088295 Eh
Zero-point correction 0.298262 Eh
Thermal correction to Energy 0.317487 Eh
Thermal correction to Enthalpy 0.318431 Eh
Thermal correction to Gibbs Free Energy 0.248167 Eh
Sum of electronic and zero-point Energies -973.992826 Eh
Sum of electronic and thermal Energies -973.973602 Eh
Sum of electronic and thermal Enthalpies -973.972657 Eh
Sum of electronic and thermal Free Energies -974.042921 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.7641 0.3170 -0.2607 1.8112

Quadrupole moment

XX YY ZZ XY XZ YZ
-118.5643 -110.4859 -123.3550 -11.6839 7.8539 -7.2835

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