GENERAL INFO

Title: 000100117
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/82218
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 H 19 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: -974.581060194 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.4964 1.3845 -4.2723 4.7338

Quadrupole moment

XX YY ZZ XY XZ YZ
-116.0403 -108.0226 -118.4950 -2.7271 1.0010 2.1997

JOB |

Energies

Energy Value Units
SCF Done: -974.581107172 Eh
Zero-point correction 0.311630 Eh
Thermal correction to Energy 0.333028 Eh
Thermal correction to Enthalpy 0.333972 Eh
Thermal correction to Gibbs Free Energy 0.258700 Eh
Sum of electronic and zero-point Energies -974.269478 Eh
Sum of electronic and thermal Energies -974.248079 Eh
Sum of electronic and thermal Enthalpies -974.247135 Eh
Sum of electronic and thermal Free Energies -974.322407 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.7451 -1.0341 4.2771 4.7337

Quadrupole moment

XX YY ZZ XY XZ YZ
-117.0266 -107.4008 -118.4757 1.8951 -1.8431 1.6518

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