GENERAL INFO

Title: 000054417
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/34800
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: -974.287992755 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9543 -1.0023 1.8819 2.3360

Quadrupole moment

XX YY ZZ XY XZ YZ
-127.9318 -120.5642 -116.5609 -1.7601 -10.8175 10.8072

JOB |

Energies

Energy Value Units
SCF Done: -974.287968904 Eh
Zero-point correction 0.300260 Eh
Thermal correction to Energy 0.319352 Eh
Thermal correction to Enthalpy 0.320296 Eh
Thermal correction to Gibbs Free Energy 0.252542 Eh
Sum of electronic and zero-point Energies -973.987709 Eh
Sum of electronic and thermal Energies -973.968617 Eh
Sum of electronic and thermal Enthalpies -973.967672 Eh
Sum of electronic and thermal Free Energies -974.035427 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9950 -1.5117 1.4772 2.3361

Quadrupole moment

XX YY ZZ XY XZ YZ
-128.1432 -126.1485 -110.3892 1.5384 -10.7417 7.2628

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