GENERAL INFO

Title: 000058826
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/38112
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 16 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: -900.269668885 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.0425 -0.7944 -1.8547 4.5180

Quadrupole moment

XX YY ZZ XY XZ YZ
-111.4188 -103.8332 -116.5266 4.5333 2.7259 -3.6929

JOB |

Energies

Energy Value Units
SCF Done: -900.269577695 Eh
Zero-point correction 0.313458 Eh
Thermal correction to Energy 0.334233 Eh
Thermal correction to Enthalpy 0.335177 Eh
Thermal correction to Gibbs Free Energy 0.259190 Eh
Sum of electronic and zero-point Energies -899.956120 Eh
Sum of electronic and thermal Energies -899.935345 Eh
Sum of electronic and thermal Enthalpies -899.934401 Eh
Sum of electronic and thermal Free Energies -900.010388 Eh

IR spectrum

Selected frequency :

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.1278 -0.8581 1.6255 4.5186

Quadrupole moment

XX YY ZZ XY XZ YZ
-113.5563 -105.5558 -113.8668 -4.4143 2.3106 6.1980

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