GENERAL INFO

Title: 000066790
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/39180
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 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: -973.373033390 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.0400 3.7224 -6.0677 7.4050

Quadrupole moment

XX YY ZZ XY XZ YZ
-114.5392 -101.4209 -123.1189 5.9653 -9.4536 5.2983

JOB |

Energies

Energy Value Units
SCF Done: -973.373034907 Eh
Zero-point correction 0.290250 Eh
Thermal correction to Energy 0.311330 Eh
Thermal correction to Enthalpy 0.312274 Eh
Thermal correction to Gibbs Free Energy 0.235461 Eh
Sum of electronic and zero-point Energies -973.082785 Eh
Sum of electronic and thermal Energies -973.061705 Eh
Sum of electronic and thermal Enthalpies -973.060761 Eh
Sum of electronic and thermal Free Energies -973.137574 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.7015 4.2266 5.8377 7.4053

Quadrupole moment

XX YY ZZ XY XZ YZ
-113.3948 -102.4041 -122.5937 -6.2904 -8.1564 -7.1635

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