GENERAL INFO

Title: 000151136
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/99464
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 18 H 17 N 1 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: -1125.58578042 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.0989 3.8647 3.0607 5.3581

Quadrupole moment

XX YY ZZ XY XZ YZ
-136.7941 -153.7178 -134.8627 7.4403 -6.6852 -9.8009

JOB |

Energies

Energy Value Units
SCF Done: -1125.58575084 Eh
Zero-point correction 0.312478 Eh
Thermal correction to Energy 0.335271 Eh
Thermal correction to Enthalpy 0.336215 Eh
Thermal correction to Gibbs Free Energy 0.255635 Eh
Sum of electronic and zero-point Energies -1125.273273 Eh
Sum of electronic and thermal Energies -1125.250480 Eh
Sum of electronic and thermal Enthalpies -1125.249535 Eh
Sum of electronic and thermal Free Energies -1125.330116 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4604 -4.2917 3.1756 5.3586

Quadrupole moment

XX YY ZZ XY XZ YZ
-139.4089 -148.4936 -137.1578 12.3388 5.4058 8.6574

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