GENERAL INFO

Title: 000299979
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/187673
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C14H15NO3
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: -821.740356964 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.4753 3.1729 1.5254 6.5095

Quadrupole moment

XX YY ZZ XY XZ YZ
-104.1011 -105.1571 -109.9290 9.1042 15.2828 -2.1427

JOB |

Energies

Energy Value Units
SCF Done: -821.740376478 Eh
Zero-point correction 0.258311 Eh
Thermal correction to Energy 0.275754 Eh
Thermal correction to Enthalpy 0.276698 Eh
Thermal correction to Gibbs Free Energy 0.211263 Eh
Sum of electronic and zero-point Energies -821.482065 Eh
Sum of electronic and thermal Energies -821.464622 Eh
Sum of electronic and thermal Enthalpies -821.463678 Eh
Sum of electronic and thermal Free Energies -821.529113 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.3260 0.6106 3.6914 6.5089

Quadrupole moment

XX YY ZZ XY XZ YZ
-102.1609 -108.7032 -108.2717 -11.4668 -13.2048 -3.7753

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