GENERAL INFO

Title: 000058938
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/38038
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 15 H 16 N 2 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: -915.252741307 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1835 -0.8750 2.3120 2.7408

Quadrupole moment

XX YY ZZ XY XZ YZ
-100.8356 -110.9525 -120.1566 26.5855 6.1788 -6.6830

JOB |

Energies

Energy Value Units
SCF Done: -915.252748574 Eh
Zero-point correction 0.285050 Eh
Thermal correction to Energy 0.303037 Eh
Thermal correction to Enthalpy 0.303981 Eh
Thermal correction to Gibbs Free Energy 0.237856 Eh
Sum of electronic and zero-point Energies -914.967699 Eh
Sum of electronic and thermal Energies -914.949712 Eh
Sum of electronic and thermal Enthalpies -914.948767 Eh
Sum of electronic and thermal Free Energies -915.014892 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.1740 0.6261 2.3957 2.7404

Quadrupole moment

XX YY ZZ XY XZ YZ
-99.3854 -113.2534 -119.2743 26.8989 -2.8690 7.6028

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