GENERAL INFO

Title: 000158742
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/96889
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 21 H 25 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: -1169.29276619 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2904 1.3449 -3.0784 3.3718

Quadrupole moment

XX YY ZZ XY XZ YZ
-132.6763 -160.5259 -146.5299 -3.5161 -5.7386 4.2501

JOB |

Energies

Energy Value Units
SCF Done: -1169.29280850 Eh
Zero-point correction 0.415147 Eh
Thermal correction to Energy 0.440867 Eh
Thermal correction to Enthalpy 0.441811 Eh
Thermal correction to Gibbs Free Energy 0.357951 Eh
Sum of electronic and zero-point Energies -1168.877662 Eh
Sum of electronic and thermal Energies -1168.851942 Eh
Sum of electronic and thermal Enthalpies -1168.850997 Eh
Sum of electronic and thermal Free Energies -1168.934858 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1210 -1.2643 3.1238 3.3722

Quadrupole moment

XX YY ZZ XY XZ YZ
-132.4438 -160.4941 -146.3679 1.0470 6.2974 3.9210

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