GENERAL INFO

Title: 000164132
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/100722
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: -974.554390915 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.8985 0.7996 2.5407 3.2710

Quadrupole moment

XX YY ZZ XY XZ YZ
-100.9399 -109.9529 -121.9113 5.6056 0.6697 0.8772

JOB |

Energies

Energy Value Units
SCF Done: -974.554379798 Eh
Zero-point correction 0.310709 Eh
Thermal correction to Energy 0.332603 Eh
Thermal correction to Enthalpy 0.333547 Eh
Thermal correction to Gibbs Free Energy 0.257723 Eh
Sum of electronic and zero-point Energies -974.243671 Eh
Sum of electronic and thermal Energies -974.221777 Eh
Sum of electronic and thermal Enthalpies -974.220832 Eh
Sum of electronic and thermal Free Energies -974.296657 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.0183 -0.1317 2.5708 3.2711

Quadrupole moment

XX YY ZZ XY XZ YZ
-100.2435 -111.2410 -121.1095 5.2402 -1.3300 -3.2666

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