GENERAL INFO

Title: 000170344
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/102472
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 16 H 22 N 2 O 5
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: -1107.16316306 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.8715 0.7688 -2.5090 5.5333

Quadrupole moment

XX YY ZZ XY XZ YZ
-123.1978 -123.7825 -143.3405 1.7885 6.7225 7.9878

JOB |

Energies

Energy Value Units
SCF Done: -1107.16316009 Eh
Zero-point correction 0.362462 Eh
Thermal correction to Energy 0.386843 Eh
Thermal correction to Enthalpy 0.387787 Eh
Thermal correction to Gibbs Free Energy 0.305308 Eh
Sum of electronic and zero-point Energies -1106.800698 Eh
Sum of electronic and thermal Energies -1106.776317 Eh
Sum of electronic and thermal Enthalpies -1106.775373 Eh
Sum of electronic and thermal Free Energies -1106.857852 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.6303 1.4509 2.6599 5.5335

Quadrupole moment

XX YY ZZ XY XZ YZ
-122.5715 -124.8821 -143.6175 -0.4488 -9.2476 4.7426

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