GENERAL INFO

Title: 000099955
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/63124
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 18 H 22 N 2 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: -1108.11299738 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0034 1.3075 -0.0535 1.3086

Quadrupole moment

XX YY ZZ XY XZ YZ
-155.5175 -127.0171 -116.8064 0.0186 0.0012 -11.7847

JOB |

Energies

Energy Value Units
SCF Done: -1108.11301570 Eh
Zero-point correction 0.368944 Eh
Thermal correction to Energy 0.394454 Eh
Thermal correction to Enthalpy 0.395398 Eh
Thermal correction to Gibbs Free Energy 0.309257 Eh
Sum of electronic and zero-point Energies -1107.744071 Eh
Sum of electronic and thermal Energies -1107.718562 Eh
Sum of electronic and thermal Enthalpies -1107.717617 Eh
Sum of electronic and thermal Free Energies -1107.803759 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0047 -0.8589 0.9884 1.3094

Quadrupole moment

XX YY ZZ XY XZ YZ
-155.5155 -109.1390 -133.9681 -0.0534 -0.0163 2.0585

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